2-Phenylethylthiourea

C9H12N2SCAS 6815-00-5180.27 g/mol

Open in Covalent MOL file
NHSNH2

Properties

Molecular formula
C9H12N2S
Molar mass
180.27 g/mol
Exact mass
180.0721 Da
logP
1.06Crippen estimate
Polar surface area
38.0 Ų
H-bond donors / acceptors
2 / 1
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
6815-00-5
SMILES
C1=CC=C(C=C1)CCNC(=S)N
InChIKey
OFVGPHQYOCKLLM-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2S/c10-9(12)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11,12)

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Names and synonyms

1 names
  • (2-Phenylethyl)thiourea

Work with 2-Phenylethylthiourea

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

Phenformin114-86-349 % similar Phenelzine51-71-847 % similar (4-(Benzyloxy)phenyl)thiourea65069-53-645 % similar Phenformin hydrochloride834-28-645 % similar 1-Benzhydryl-2-thiourea92192-94-444 % similar N-Benzyloxycarbonylglycine thioamide49548-40-544 % similar N1,N2-Bis(phenylmethyl)ethanedithioamide122-65-644 % similar [(Furan-2-yl)methyl]thiourea56541-07-243 % 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 1-Benzyl-3-methyl-2-thiourea2740-94-5 N-(2,6-Dimethylphenyl)thiourea6396-76-5 3,5-Dimethylphenylthiourea97480-60-9

Elsewhere

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