chempirical

1-Benzyl-3-methyl-2-thiourea

C9H12N2SCAS 2740-94-5180.27 g/mol

Open in Covalent MOL file
NHSNH
Thiol

Properties

Molecular formula
C9H12N2S
Molar mass
180.27 g/mol
Exact mass
180.0721 Da
Melting point
74–76 °C
logP
1.69Crippen estimate
Polar surface area
24.4 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
2740-94-5
SMILES
CN=C(S)NCc1ccccc1
InChIKey
GDUBTTXVKWIAKV-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2S/c1-10-9(12)11-7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,10,11,12)

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Names and synonyms

8 names
  • Thiourea, N-methyl-N′-(phenylmethyl)-
  • Urea, 1-benzyl-3-methyl-2-thio-
  • N-Methyl-N′-(phenylmethyl)thiourea
  • 1-Benzyl-3-methylthiourea
  • N-Benzyl-N′-methylthiourea
  • N-Methyl-N′-benzylthiourea
  • 1-Methyl-3-benzyl thiourea
  • 3-Benzyl-1-methylthiourea

Work with 1-Benzyl-3-methyl-2-thiourea

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N-Methyl-N′-phenylthiourea2724-69-855 % similar N-(Phenylmethyl)thiourea621-83-050 % similar N1,N2-Bis(phenylmethyl)ethanedithioamide122-65-645 % similar Benzylurea538-32-943 % similar 4-Benzylthiosemicarbazide13431-41-942 % similar N-Methylbenzylamine103-67-341 % similar Dibenzylamine103-49-140 % similar 1-Benzyl-3-phenyl-2-thiourea726-25-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Prothionamide14222-60-7 N-(2,4-Dimethylphenyl)thiourea16738-20-8 N-(2,6-Dimethylphenyl)thiourea6396-76-5 2-Phenylethylthiourea6815-00-5 3,5-Dimethylphenylthiourea97480-60-9

Elsewhere

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