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

C15H19BrN2OS — CID 2375689

IUPAC2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C15H19BrN2OS/c1-10-6-2-5-9-13(10)17-15(20)18-14(19)11-7-3-4-8-12(11)16/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H2,17,18,19,20)/t10-,13+/m1/s1
InChIKeyNKLNOFMQXXTAHD-MFKMUULPSA-N
MW355.30 g/mol
LogP3.63
Rot. Bonds2

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

2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide (PubChem CID 2375689) has the molecular formula C15H19BrN2OS and a molecular weight of 355.30 g/mol. Its IUPAC name is 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide
PubChem CID2375689
Molecular FormulaC15H19BrN2OS
Molecular Weight355.30 g/mol
Exact Mass354.04
IUPAC Name2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccccc1Br
InChIInChI=1S/C15H19BrN2OS/c1-10-6-2-5-9-13(10)17-15(20)18-14(19)11-7-3-4-8-12(11)16/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H2,17,18,19,20)/t10-,13+/m1/s1
InChIKeyNKLNOFMQXXTAHD-MFKMUULPSA-N
XLogP3.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 53.63
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-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]benzamide
CID 7041207
1-[(2-bromobenzoyl)amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8657284
1-[(2-hydroxybenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669519
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
N-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]thiophene-2-carboxamide
CID 2381843
N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide
CID 8788475
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[(2-bromobenzoyl)amino]acetate
CID 8573104
2-methyl-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 804412
2-fluoro-N-(2-methylcyclohexyl)benzamide
CID 51166100
2-bromo-N-(2-chlorocyclohexyl)benzamide
CID 114301050
N-[(1R)-2-methylcyclohexyl]benzamide
CID 137472316
2-bromo-5-methyl-N-(2-methylcycloheptyl)benzamide
CID 81109910

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide?
The IUPAC name of 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide (CID 2375689) is 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide?
The canonical SMILES for 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide is C[C@@H]1CCCC[C@@H]1NC(=S)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide?
The InChIKey is NKLNOFMQXXTAHD-MFKMUULPSA-N. The full InChI is InChI=1S/C15H19BrN2OS/c1-10-6-2-5-9-13(10)17-15(20)18-14(19)11-7-3-4-8-12(11)16/h3-4,7-8,10,13H,2,5-6,9H2,1H3,(H2,17,18,19,20)/t10-,13+/m1/s1.
What are the key properties of 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide?
2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide has a molecular weight of 355.30 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(1S,2R)-2-methylcyclohexyl]carbamothioyl]benzamide is sourced from PubChem (CID 2375689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).