1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C14H20ClN3S — CID 8656101

IUPAC1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3S/c1-10-4-2-3-5-13(10)16-14(19)18-17-12-8-6-11(15)7-9-12/h6-10,13,17H,2-5H2,1H3,(H2,16,18,19)/t10-,13-/m1/s1
InChIKeyQJGXEOXOWKFWIB-ZWNOBZJWSA-N
MW297.85 g/mol
LogP3.71
Rot. Bonds3

About 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8656101) has the molecular formula C14H20ClN3S and a molecular weight of 297.85 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID8656101
Molecular FormulaC14H20ClN3S
Molecular Weight297.85 g/mol
Exact Mass297.11
IUPAC Name1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3S/c1-10-4-2-3-5-13(10)16-14(19)18-17-12-8-6-11(15)7-9-12/h6-10,13,17H,2-5H2,1H3,(H2,16,18,19)/t10-,13-/m1/s1
InChIKeyQJGXEOXOWKFWIB-ZWNOBZJWSA-N
XLogP3.71
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.85
LogP ≤ 53.71
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

3-(4-chloroanilino)-5-methyl-4-phenyl-1H-imidazole-2-thione
CID 3006070
1-(3-Chloroanilino)-3-cyclohexylthiourea
CID 2422676
1-(3-Chloroanilino)-4-ethyl-5-phenylimidazolidine-2-thione
CID 44286090
1-(2-Chloroanilino)-4-methyl-5-phenylimidazolidine-2-thione
CID 44286214
Benzene, 1-[2-[(cyclohexylamino)carbonothioyl]hydrazino]-4-methyl-
CID 2372268
1-(2-Chloroanilino)-3-prop-2-enylthiourea
CID 2404049
1-(4-Chlorophenyl)-4-methylthiosemicarbazide
CID 3031798
2-(4-Chlorophenyl)-7-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 4540019
1-(4-chloro-N-methylanilino)-3-phenylthiourea
CID 677634
2-(4-Chlorophenyl)-6-methyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 2936279
1-[(Z)-[(3Z)-3-[(4-chlorophenyl)hydrazinylidene]butan-2-ylidene]amino]-3-(2-methylpropyl)thiourea
CID 6418687
2-(4-Chlorophenyl)-8-ethyl-1,2,4-triazaspiro[4.5]decane-3-thione
CID 704455

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 8656101) is 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@H]1NC(=S)NNc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is QJGXEOXOWKFWIB-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H20ClN3S/c1-10-4-2-3-5-13(10)16-14(19)18-17-12-8-6-11(15)7-9-12/h6-10,13,17H,2-5H2,1H3,(H2,16,18,19)/t10-,13-/m1/s1.
What are the key properties of 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 297.85 g/mol, XLogP of 3.71, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloroanilino)-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8656101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).