2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide

C16H21BrN2OS — CID 61120816

IUPAC2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
SMILESCCC1CCC(NC(=O)c2ccccc2Br)(C(N)=S)CC1
InChIInChI=1S/C16H21BrN2OS/c1-2-11-7-9-16(10-8-11,15(18)21)19-14(20)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyRFTWIDITSWNJJD-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.80
Rot. Bonds4

About 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide

2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide (PubChem CID 61120816) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
PubChem CID61120816
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
SMILESCCC1CCC(NC(=O)c2ccccc2Br)(C(N)=S)CC1
InChIInChI=1S/C16H21BrN2OS/c1-2-11-7-9-16(10-8-11,15(18)21)19-14(20)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyRFTWIDITSWNJJD-UHFFFAOYSA-N
XLogP3.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.80
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

N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide
CID 61121408
2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)furan-3-carboxamide
CID 106852172
N-(1-carbamothioyl-4-ethylcyclohexyl)-4-methylthiophene-3-carboxamide
CID 79802020
N-(1-carbamothioyl-4-ethylcyclohexyl)-2,5-dichlorothiophene-3-carboxamide
CID 107961704
N-(1-carbamothioyl-4-ethylcyclohexyl)-1-methylpyrazole-4-carboxamide
CID 61121809
N-(1-carbamothioyl-4-ethylcyclohexyl)-5-fluoropyridine-2-carboxamide
CID 104638557
3-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)benzamide
CID 61121742
2-bromo-N-[(4-ethylcyclohexylidene)amino]benzamide
CID 4143274
2-bromo-N-(1-carbamothioylcyclopentyl)-3-methylbenzamide
CID 107982246
2-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)furan-3-carboxamide
CID 106852171
5-bromo-N-(1-carbamothioyl-4-methylcyclohexyl)-2-methylbenzamide
CID 65307904
N-(1-carbamothioyl-4-ethylcyclohexyl)-2-methoxy-2-methylpropanamide
CID 103020316

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide?
The IUPAC name of 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide (CID 61120816) is 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide.
What is the SMILES notation for 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide?
The canonical SMILES for 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide is CCC1CCC(NC(=O)c2ccccc2Br)(C(N)=S)CC1.
What is the InChIKey of 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide?
The InChIKey is RFTWIDITSWNJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-2-11-7-9-16(10-8-11,15(18)21)19-14(20)12-5-3-4-6-13(12)17/h3-6,11H,2,7-10H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide?
2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide has a molecular weight of 369.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-carbamothioyl-4-ethylcyclohexyl)benzamide is sourced from PubChem (CID 61120816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).