3-Amino-1-(4-methylphenyl)thiourea

C8H11N3SCAS 13278-67-6181.26 g/mol

Open in Covalent MOL file
NHSHNNH2
Primary amine

Properties

Molecular formula
C8H11N3S
Molar mass
181.26 g/mol
Exact mass
181.0674 Da
logP
1.16Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
3 / 2
Rotatable bonds
1

Hazards

Danger
Acute Toxic (GHS06)Irritant (GHS07)

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

Precautionary statements

P261, P262, P264, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P405, P501

Identifiers

CAS number
13278-67-6
SMILES
CC1=CC=C(C=C1)NC(=S)NN
InChIKey
IEAWRKQVDLFINI-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N3S/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)

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Names and synonyms

1 names
  • 4-(4-Methylphenyl)-3-thiosemicarbazide

Work with 3-Amino-1-(4-methylphenyl)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,N'-Bis(4-methylphenyl)thiourea621-01-274 % similar 4-(4-Chlorophenyl)-3-thiosemicarbazide22814-92-263 % similar 4-(4-Bromophenyl)thiosemicarbazide2646-31-363 % similar 4-(2,4-Dimethylphenyl)-3-thiosemicarbazide66298-09-758 % similar 4-[4-(Trifluoromethyl)phenyl]-3-thiosemicarbazide206761-90-257 % similar (4-Methylphenyl)hydrazine539-44-648 % similar 4-Methylphenylhydrazine hydrochloride637-60-544 % similar 4-Methylbenzohydrazide3619-22-543 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Benzylthiosemicarbazide13431-41-9 N-(2-Methylphenyl)hydrazinecarbothioamide614-10-8

Elsewhere

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