3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide

C17H22Cl2N2OS — CID 7039698

IUPAC3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide
SMILESC[C@@H]1C[C@@H](NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC(C)(C)C1
InChIInChI=1S/C17H22Cl2N2OS/c1-10-6-12(9-17(2,3)8-10)20-16(23)21-15(22)11-4-5-13(18)14(19)7-11/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,20,21,22,23)/t10-,12-/m1/s1
InChIKeyDHJWDBHGJIZTON-ZYHUDNBSSA-N
MW373.35 g/mol
LogP4.81
Rot. Bonds2

About 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide

3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide (PubChem CID 7039698) has the molecular formula C17H22Cl2N2OS and a molecular weight of 373.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide
PubChem CID7039698
Molecular FormulaC17H22Cl2N2OS
Molecular Weight373.35 g/mol
Exact Mass372.08
IUPAC Name3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide
SMILESC[C@@H]1C[C@@H](NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC(C)(C)C1
InChIInChI=1S/C17H22Cl2N2OS/c1-10-6-12(9-17(2,3)8-10)20-16(23)21-15(22)11-4-5-13(18)14(19)7-11/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,20,21,22,23)/t10-,12-/m1/s1
InChIKeyDHJWDBHGJIZTON-ZYHUDNBSSA-N
XLogP4.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673817
4-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673806
1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652642
N-[(1R,5R)-3,3,5-trimethylcyclohexyl]pyridine-3-carboxamide
CID 39358749
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724
5-bromo-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]pyridine-3-carboxamide
CID 1122328
1-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
CID 6924822
4-amino-3-chloro-N-(3,5-dimethylcyclohexyl)benzamide
CID 64733696
3,4-dichloro-N-[[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110231
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228
1-phenyl-N-(3,3,5-trimethylcyclohexyl)benzimidazole-5-carboxamide
CID 121080156
2-amino-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 2806551

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide (CID 7039698) is 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide is C[C@@H]1C[C@@H](NC(=S)NC(=O)c2ccc(Cl)c(Cl)c2)CC(C)(C)C1.
What is the InChIKey of 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide?
The InChIKey is DHJWDBHGJIZTON-ZYHUDNBSSA-N. The full InChI is InChI=1S/C17H22Cl2N2OS/c1-10-6-12(9-17(2,3)8-10)20-16(23)21-15(22)11-4-5-13(18)14(19)7-11/h4-5,7,10,12H,6,8-9H2,1-3H3,(H2,20,21,22,23)/t10-,12-/m1/s1.
What are the key properties of 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide?
3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide has a molecular weight of 373.35 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide is sourced from PubChem (CID 7039698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).