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

C16H21BrN2OS — CID 81457319

IUPAC3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(C(N)=S)CCCCCC2)cc1Br
InChIInChI=1S/C16H21BrN2OS/c1-11-6-7-12(10-13(11)17)14(20)19-16(15(18)21)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H2,18,21)(H,19,20)
InChIKeyDKYIZVGEMHFPNA-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.87
Rot. Bonds3

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

3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide (PubChem CID 81457319) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
PubChem CID81457319
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2(C(N)=S)CCCCCC2)cc1Br
InChIInChI=1S/C16H21BrN2OS/c1-11-6-7-12(10-13(11)17)14(20)19-16(15(18)21)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H2,18,21)(H,19,20)
InChIKeyDKYIZVGEMHFPNA-UHFFFAOYSA-N
XLogP3.87
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.87
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-carbamothioylcyclohexyl)-4-chlorobenzamide
CID 107999039
N-(1-carbamothioylcyclohexyl)-2,4-dimethylbenzamide
CID 61118946
N-(1-carbamothioylcyclohexyl)-2,4,6-trimethylbenzamide
CID 61119533
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
CID 61119183
N-(1-carbamothioylcyclohexyl)-4-methoxybenzamide
CID 61121119
2-bromo-N-(1-carbamothioylcyclopentyl)-3-methylbenzamide
CID 107982246
3-bromo-4-methyl-N-[(1-methylcyclopentyl)methyl]benzamide
CID 81472478
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
CID 61119189
3-bromo-N-(1-ethylcyclobutyl)-4-methylbenzamide
CID 115673069
N-(1-carbamothioylcyclohexyl)-2-hydroxy-4-methylbenzamide
CID 61120929
N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide
CID 61119175

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide?
The IUPAC name of 3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide (CID 81457319) is 3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide is Cc1ccc(C(=O)NC2(C(N)=S)CCCCCC2)cc1Br.
What is the InChIKey of 3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide?
The InChIKey is DKYIZVGEMHFPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-11-6-7-12(10-13(11)17)14(20)19-16(15(18)21)8-4-2-3-5-9-16/h6-7,10H,2-5,8-9H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of 3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide?
3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide has a molecular weight of 369.33 g/mol, XLogP of 3.87, 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-methylbenzamide is sourced from PubChem (CID 81457319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).