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

C15H18BrClN2OS — CID 107999041

IUPAC3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
SMILESNC(=S)C1(NC(=O)c2ccc(Cl)c(Br)c2)CCCCCC1
InChIInChI=1S/C15H18BrClN2OS/c16-11-9-10(5-6-12(11)17)13(20)19-15(14(18)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,18,21)(H,19,20)
InChIKeyVTRHKEQSPIHSIE-UHFFFAOYSA-N
MW389.75 g/mol
LogP4.21
Rot. Bonds3

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

3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide (PubChem CID 107999041) has the molecular formula C15H18BrClN2OS and a molecular weight of 389.75 g/mol. Its IUPAC name is 3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
PubChem CID107999041
Molecular FormulaC15H18BrClN2OS
Molecular Weight389.75 g/mol
Exact Mass388.00
IUPAC Name3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide
SMILESNC(=S)C1(NC(=O)c2ccc(Cl)c(Br)c2)CCCCCC1
InChIInChI=1S/C15H18BrClN2OS/c16-11-9-10(5-6-12(11)17)13(20)19-15(14(18)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,18,21)(H,19,20)
InChIKeyVTRHKEQSPIHSIE-UHFFFAOYSA-N
XLogP4.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 54.21
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-carbamothioylcyclohexyl)-4-chlorobenzamide
CID 107999039
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-carbamothioylcycloheptyl)-4-chlorobenzamide?
The IUPAC name of 3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide (CID 107999041) is 3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide?
The canonical SMILES for 3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide is NC(=S)C1(NC(=O)c2ccc(Cl)c(Br)c2)CCCCCC1.
What is the InChIKey of 3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide?
The InChIKey is VTRHKEQSPIHSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClN2OS/c16-11-9-10(5-6-12(11)17)13(20)19-15(14(18)21)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8H2,(H2,18,21)(H,19,20).
What are the key properties of 3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide?
3-bromo-N-(1-carbamothioylcycloheptyl)-4-chlorobenzamide has a molecular weight of 389.75 g/mol, XLogP of 4.21, 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-carbamothioylcycloheptyl)-4-chlorobenzamide is sourced from PubChem (CID 107999041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).