1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea

C18H26ClN3O2S — CID 11936436

IUPAC1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESCOc1ccc(Cl)cc1CC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C18H26ClN3O2S/c1-11-5-4-6-15(12(11)2)20-18(25)22-21-17(23)10-13-9-14(19)7-8-16(13)24-3/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,21,23)(H2,20,22,25)/t11-,12+,15-/m0/s1
InChIKeyMWNPVYBMAUCCMI-ZOWXZIJZSA-N
MW383.95 g/mol
LogP3.21
Rot. Bonds4

About 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea

1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11936436) has the molecular formula C18H26ClN3O2S and a molecular weight of 383.95 g/mol. Its IUPAC name is 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11936436
Molecular FormulaC18H26ClN3O2S
Molecular Weight383.95 g/mol
Exact Mass383.14
IUPAC Name1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
SMILESCOc1ccc(Cl)cc1CC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C18H26ClN3O2S/c1-11-5-4-6-15(12(11)2)20-18(25)22-21-17(23)10-13-9-14(19)7-8-16(13)24-3/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,21,23)(H2,20,22,25)/t11-,12+,15-/m0/s1
InChIKeyMWNPVYBMAUCCMI-ZOWXZIJZSA-N
XLogP3.21
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.95
LogP ≤ 53.21
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-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea
CID 11937310
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
2-(5-chloro-2-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9084409
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946229
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11945960
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8728831

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea (CID 11936436) is 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea is COc1ccc(Cl)cc1CC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is MWNPVYBMAUCCMI-ZOWXZIJZSA-N. The full InChI is InChI=1S/C18H26ClN3O2S/c1-11-5-4-6-15(12(11)2)20-18(25)22-21-17(23)10-13-9-14(19)7-8-16(13)24-3/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,21,23)(H2,20,22,25)/t11-,12+,15-/m0/s1.
What are the key properties of 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea?
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 383.95 g/mol, XLogP of 3.21, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11936436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).