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Substance Name: Propylenethiourea
RN: 2055-46-1
InChIKey: NVHNGVXBCWYLFA-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C4-H8-N2-S

Molecular Weight

  • 116.1872
 
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Names and Synonyms

Name of Substance

  • Propylenethiourea

Synonyms

  • 1,3-Propylenethiourea
  • 1,4,5,6-Tetrahydro-2-pyrimidinethiol
  • 2-Mercapto-1,4,5,6-tetrahydropyrimidine
  • 2-Mercapto-3,4,5,6-tetrahydropyrimidine
  • 2-Mercaptotetrahydropyrimidine
  • 3,4,5,6-Tetrahydro-2-pyrimidinethiol
  • AI3-61107
  • Cyclic propylene thiourea
  • EINECS 218-152-3
  • Hexahydropyrimidine-2-thione
  • N,N'-Trimethylenethiourea
  • NSC 21316
  • Propylenethiourea
  • Tetrahydro-2(1H)-pyrimidinethione
  • Tetrahydropyrimidine-2-thione
  • Thiourea, N,N'-1,3-propanediyl-

Systematic Names

  • 2(1H)-Pyrimidinethione, tetrahydro-
  • 3,4,5,6-Tetrahydropyrimidine-2-thiol

Registry Numbers

CAS Registry Number

  • 2055-46-1

Other Registry Numbers

  • 29228-86-2
  • 63529-34-0

System Generated Number

  • 0002055461

Structure Descriptors

InChI

1S/C4H8N2S/c7-4-5-2-1-3-6-4/h1-3H2,(H2,5,6,7)

InChIKey

NVHNGVXBCWYLFA-UHFFFAOYSA-N

Smiles

C1CNC(=S)NC1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 560mg/kg (560mg/kg) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Journal of Medicinal Chemistry. Vol. 11, Pg. 214, 1968.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 210-212 deg C   EXP
log P (octanol-water) -0.68 (none)   EXP
Water Solubility 1.97E+05 mg/L 25 EST
Vapor Pressure 1.58E-03 mm Hg 25 EST
Henry's Law Constant 4.46E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.49E-10 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.