N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide

C15H19ClN2O2S — CID 61119183

IUPACN-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
SMILESNC(=S)C1(NC(=O)c2ccc(O)c(Cl)c2)CCCCCC1
InChIInChI=1S/C15H19ClN2O2S/c16-11-9-10(5-6-12(11)19)13(20)18-15(14(17)21)7-3-1-2-4-8-15/h5-6,9,19H,1-4,7-8H2,(H2,17,21)(H,18,20)
InChIKeyXBSDDMLELLGBML-UHFFFAOYSA-N
MW326.85 g/mol
LogP3.15
Rot. Bonds3

About N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide

N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide (PubChem CID 61119183) has the molecular formula C15H19ClN2O2S and a molecular weight of 326.85 g/mol. Its IUPAC name is N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
PubChem CID61119183
Molecular FormulaC15H19ClN2O2S
Molecular Weight326.85 g/mol
Exact Mass326.09
IUPAC NameN-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide
SMILESNC(=S)C1(NC(=O)c2ccc(O)c(Cl)c2)CCCCCC1
InChIInChI=1S/C15H19ClN2O2S/c16-11-9-10(5-6-12(11)19)13(20)18-15(14(17)21)7-3-1-2-4-8-15/h5-6,9,19H,1-4,7-8H2,(H2,17,21)(H,18,20)
InChIKeyXBSDDMLELLGBML-UHFFFAOYSA-N
XLogP3.15
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.85
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-2,6-dichlorobenzamide
CID 61118938
N-(1-carbamothioylcycloheptyl)-2-hydroxy-5-methylbenzamide
CID 61119175
3-bromo-N-(1-carbamothioylcycloheptyl)-4-methylbenzamide
CID 81457319
N-(1-carbamothioylcycloheptyl)-3-fluorobenzamide
CID 61119189
N-(1-carbamothioylcyclohexyl)-4-methoxybenzamide
CID 61121119
N-(1-carbamothioylcyclopentyl)-2,4-dihydroxybenzamide
CID 107722057
N-(1-carbamothioylcyclohexyl)-2-hydroxy-4-methylbenzamide
CID 61120929
4-bromo-N-(1-carbamothioylcyclopentyl)-2-chlorobenzamide
CID 61118936
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 N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide (CID 61119183) is N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide is NC(=S)C1(NC(=O)c2ccc(O)c(Cl)c2)CCCCCC1.
What is the InChIKey of N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide?
The InChIKey is XBSDDMLELLGBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2S/c16-11-9-10(5-6-12(11)19)13(20)18-15(14(17)21)7-3-1-2-4-8-15/h5-6,9,19H,1-4,7-8H2,(H2,17,21)(H,18,20).
What are the key properties of N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide?
N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide has a molecular weight of 326.85 g/mol, XLogP of 3.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carbamothioylcycloheptyl)-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 61119183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).