3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide

C14H16BrClN2OS — CID 107999039

IUPAC3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide
SMILESNC(=S)C1(NC(=O)c2ccc(Cl)c(Br)c2)CCCCC1
InChIInChI=1S/C14H16BrClN2OS/c15-10-8-9(4-5-11(10)16)12(19)18-14(13(17)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H2,17,20)(H,18,19)
InChIKeyBVGWYFIHRGOZDW-UHFFFAOYSA-N
MW375.72 g/mol
LogP3.82
Rot. Bonds3

About 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide

3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide (PubChem CID 107999039) has the molecular formula C14H16BrClN2OS and a molecular weight of 375.72 g/mol. Its IUPAC name is 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide
PubChem CID107999039
Molecular FormulaC14H16BrClN2OS
Molecular Weight375.72 g/mol
Exact Mass373.99
IUPAC Name3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide
SMILESNC(=S)C1(NC(=O)c2ccc(Cl)c(Br)c2)CCCCC1
InChIInChI=1S/C14H16BrClN2OS/c15-10-8-9(4-5-11(10)16)12(19)18-14(13(17)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H2,17,20)(H,18,19)
InChIKeyBVGWYFIHRGOZDW-UHFFFAOYSA-N
XLogP3.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.72
LogP ≤ 53.82
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

3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
CID 107999041
3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
CID 81457319
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
CID 61119183
4-bromo-N-(1-carbamothioylcyclopentyl)-2-chlorobenzamide
CID 61118936
3-bromo-4-chloro-N-(1-methylcyclohexyl)benzamide
CID 107999496
N-(1-carbamothioylcyclohexyl)-2,6-dichlorobenzamide
CID 61118938
3-bromo-4-chloro-N-[(1-methylcyclohexyl)methyl]benzamide
CID 114094949
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
CID 61119189
N-(1-carbamothioylcyclohexyl)-4-methoxybenzamide
CID 61121119
3-bromo-4-chloro-N-[[1-(chloromethyl)cyclohexyl]methyl]benzamide
CID 107994133
N-(1-carbamothioylcyclohexyl)-4-chloro-2,5-difluorobenzamide
CID 82772161
N-(1-carbamothioylcyclopentyl)-5-chloro-2-fluorobenzamide
CID 61119919

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide?
The IUPAC name of 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide (CID 107999039) is 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide?
The canonical SMILES for 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide is NC(=S)C1(NC(=O)c2ccc(Cl)c(Br)c2)CCCCC1.
What is the InChIKey of 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide?
The InChIKey is BVGWYFIHRGOZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClN2OS/c15-10-8-9(4-5-11(10)16)12(19)18-14(13(17)20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H2,17,20)(H,18,19).
What are the key properties of 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide?
3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide has a molecular weight of 375.72 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-carbamothioylcyclohexyl)-4-chlorobenzamide is sourced from PubChem (CID 107999039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).