2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide

C16H21BrN2OS — CID 7041207

IUPAC2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C16H21BrN2OS/c1-10-6-5-9-14(11(10)2)18-16(21)19-15(20)12-7-3-4-8-13(12)17/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H2,18,19,20,21)/t10-,11+,14+/m0/s1
InChIKeyPVQKVWHUKMQJIS-MISXGVKJSA-N
MW369.33 g/mol
LogP3.88
Rot. Bonds2

About 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide

2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide (PubChem CID 7041207) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
PubChem CID7041207
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C16H21BrN2OS/c1-10-6-5-9-14(11(10)2)18-16(21)19-15(20)12-7-3-4-8-13(12)17/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H2,18,19,20,21)/t10-,11+,14+/m0/s1
InChIKeyPVQKVWHUKMQJIS-MISXGVKJSA-N
XLogP3.88
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.88
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-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide
CID 2375689
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8657284
N-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]furan-2-carboxamide
CID 11916086
2-amino-N-(2,3-dimethylcyclohexyl)benzamide;hydrochloride
CID 119943682
5-bromo-N-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]pyridine-3-carboxamide
CID 11899719
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
2-bromo-N-(2-bromocyclopentyl)benzamide
CID 80662128
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
N-[[(1R,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]cyclopropanecarboxamide
CID 7858471
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-(2-methylphenyl)thiourea
CID 8615929
N-[(2S)-1-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 11937143

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide (CID 7041207) is 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide?
The InChIKey is PVQKVWHUKMQJIS-MISXGVKJSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-10-6-5-9-14(11(10)2)18-16(21)19-15(20)12-7-3-4-8-13(12)17/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H2,18,19,20,21)/t10-,11+,14+/m0/s1.
What are the key properties of 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide?
2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide has a molecular weight of 369.33 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide is sourced from PubChem (CID 7041207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).