1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

C17H23Cl2N3OS — CID 11946229

IUPAC1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N3OS/c1-10-4-3-5-15(11(10)2)20-17(24)22-21-16(23)9-12-6-7-13(18)14(19)8-12/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,21,23)(H2,20,22,24)/t10-,11-,15-/m1/s1
InChIKeyFWSAZLJDSCHIFW-UEKVPHQBSA-N
MW388.36 g/mol
LogP3.86
Rot. Bonds3

About 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea

1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (PubChem CID 11946229) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
PubChem CID11946229
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H23Cl2N3OS/c1-10-4-3-5-15(11(10)2)20-17(24)22-21-16(23)9-12-6-7-13(18)14(19)8-12/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,21,23)(H2,20,22,24)/t10-,11-,15-/m1/s1
InChIKeyFWSAZLJDSCHIFW-UEKVPHQBSA-N
XLogP3.86
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.86
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

2-(3,4-dichlorophenyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 18206629
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11930415
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 11946203
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11936436
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea (CID 11946229) is 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
The InChIKey is FWSAZLJDSCHIFW-UEKVPHQBSA-N. The full InChI is InChI=1S/C17H23Cl2N3OS/c1-10-4-3-5-15(11(10)2)20-17(24)22-21-16(23)9-12-6-7-13(18)14(19)8-12/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,21,23)(H2,20,22,24)/t10-,11-,15-/m1/s1.
What are the key properties of 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea?
1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea has a molecular weight of 388.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dichlorophenyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea is sourced from PubChem (CID 11946229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).