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

C14H20ClN3S — CID 8656109

IUPAC1-(4-chloroanilino)-3-[(1S,2S)-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-/m0/s1
InChIKeyQJGXEOXOWKFWIB-GWCFXTLKSA-N
MW297.85 g/mol
LogP3.71
Rot. Bonds3

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

1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8656109) has the molecular formula C14H20ClN3S and a molecular weight of 297.85 g/mol. Its IUPAC name is 1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID8656109
Molecular FormulaC14H20ClN3S
Molecular Weight297.85 g/mol
Exact Mass297.11
IUPAC Name1-(4-chloroanilino)-3-[(1S,2S)-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-/m0/s1
InChIKeyQJGXEOXOWKFWIB-GWCFXTLKSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 8656109) is 1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)NNc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is QJGXEOXOWKFWIB-GWCFXTLKSA-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-/m0/s1.
What are the key properties of 1-(4-chloroanilino)-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-(4-chloroanilino)-3-[(1S,2S)-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-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8656109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).