1-(4-chloroanilino)-3-methylthiourea

C8H10ClN3S — CID 3031798

IUPAC1-(4-chloroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3S/c1-10-8(13)12-11-7-4-2-6(9)3-5-7/h2-5,11H,1H3,(H2,10,12,13)
InChIKeyCWVQPOXZOJOHNZ-UHFFFAOYSA-N
MW215.71 g/mol
LogP1.76
Rot. Bonds2

About 1-(4-chloroanilino)-3-methylthiourea

1-(4-chloroanilino)-3-methylthiourea (PubChem CID 3031798) has the molecular formula C8H10ClN3S and a molecular weight of 215.71 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-methylthiourea.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-methylthiourea
PubChem CID3031798
Molecular FormulaC8H10ClN3S
Molecular Weight215.71 g/mol
Exact Mass215.03
IUPAC Name1-(4-chloroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccc(Cl)cc1
InChIInChI=1S/C8H10ClN3S/c1-10-8(13)12-11-7-4-2-6(9)3-5-7/h2-5,11H,1H3,(H2,10,12,13)
InChIKeyCWVQPOXZOJOHNZ-UHFFFAOYSA-N
XLogP1.76
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.71
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chlorophenyl)-3-thiosemicarbazide
CID 706988
N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
((3-Chlorophenyl)amino)thiourea
CID 3584968
(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916
N1-(3-chlorophenyl)-2,2-dimethylhydrazine-1-carbothioamide
CID 2731351
N-Methyl-2-phenylhydrazinecarbothioamide
CID 4405145
2-(4-Chlorophenyl)-5-ethyl-5-methyl-2,5-dihydro-1H-1,2,4-triazole-3-thiol
CID 2936538
1-Butyl-3-(2,4,6-trichloroanilino)thiourea
CID 2350012
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
Hydrazinecarbothioamide, N-(4-chlorophenyl)-2-methyl-
CID 2731358
Mls002920746
CID 3279199
1-(3-Chloroanilino)-4,5-dimethyl-imidazole-2-thiol
CID 3006086

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-methylthiourea?
The IUPAC name of 1-(4-chloroanilino)-3-methylthiourea (CID 3031798) is 1-(4-chloroanilino)-3-methylthiourea.
What is the SMILES notation for 1-(4-chloroanilino)-3-methylthiourea?
The canonical SMILES for 1-(4-chloroanilino)-3-methylthiourea is CNC(=S)NNc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-methylthiourea?
The InChIKey is CWVQPOXZOJOHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3S/c1-10-8(13)12-11-7-4-2-6(9)3-5-7/h2-5,11H,1H3,(H2,10,12,13).
What are the key properties of 1-(4-chloroanilino)-3-methylthiourea?
1-(4-chloroanilino)-3-methylthiourea has a molecular weight of 215.71 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-methylthiourea is sourced from PubChem (CID 3031798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).