1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C16H22ClN3O2S — CID 8728826

IUPAC1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=S)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C16H22ClN3O2S/c1-10-5-3-4-6-13(10)18-16(23)20-19-15(21)12-9-11(17)7-8-14(12)22-2/h7-10,13H,3-6H2,1-2H3,(H,19,21)(H2,18,20,23)/t10-,13-/m1/s1
InChIKeyPKTSXNBDRKJVNC-ZWNOBZJWSA-N
MW355.89 g/mol
LogP3.04
Rot. Bonds3

About 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8728826) has the molecular formula C16H22ClN3O2S and a molecular weight of 355.89 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID8728826
Molecular FormulaC16H22ClN3O2S
Molecular Weight355.89 g/mol
Exact Mass355.11
IUPAC Name1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=S)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C16H22ClN3O2S/c1-10-5-3-4-6-13(10)18-16(23)20-19-15(21)12-9-11(17)7-8-14(12)22-2/h7-10,13H,3-6H2,1-2H3,(H,19,21)(H2,18,20,23)/t10-,13-/m1/s1
InChIKeyPKTSXNBDRKJVNC-ZWNOBZJWSA-N
XLogP3.04
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.89
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8728831
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992
5-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 7922079
5-chloro-N-[(1R,2R)-2-hydroxycyclohexyl]-2-methoxybenzamide
CID 94413829
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea
CID 11945950
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11936436
2-(5-chloro-2-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9084409
4-chloro-N'-(5-chloro-2-methoxybenzoyl)-2-methoxybenzohydrazide
CID 29278893
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 8728826) is 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is COc1ccc(Cl)cc1C(=O)NNC(=S)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is PKTSXNBDRKJVNC-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H22ClN3O2S/c1-10-5-3-4-6-13(10)18-16(23)20-19-15(21)12-9-11(17)7-8-14(12)22-2/h7-10,13H,3-6H2,1-2H3,(H,19,21)(H2,18,20,23)/t10-,13-/m1/s1.
What are the key properties of 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 355.89 g/mol, XLogP of 3.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8728826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).