N-(azepane-1-carbothioyl)-2-chlorobenzamide

C14H17ClN2OS — CID 732342

IUPACN-(azepane-1-carbothioyl)-2-chlorobenzamide
SMILESO=C(NC(=S)N1CCCCCC1)c1ccccc1Cl
InChIInChI=1S/C14H17ClN2OS/c15-12-8-4-3-7-11(12)13(18)16-14(19)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,18,19)
InChIKeyXTSITMAKTFEFFR-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.23
Rot. Bonds1

About N-(azepane-1-carbothioyl)-2-chlorobenzamide

N-(azepane-1-carbothioyl)-2-chlorobenzamide (PubChem CID 732342) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-2-chlorobenzamide
PubChem CID732342
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC NameN-(azepane-1-carbothioyl)-2-chlorobenzamide
SMILESO=C(NC(=S)N1CCCCCC1)c1ccccc1Cl
InChIInChI=1S/C14H17ClN2OS/c15-12-8-4-3-7-11(12)13(18)16-14(19)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,18,19)
InChIKeyXTSITMAKTFEFFR-UHFFFAOYSA-N
XLogP3.23
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-2-chlorobenzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-2-chlorobenzamide (CID 732342) is N-(azepane-1-carbothioyl)-2-chlorobenzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-2-chlorobenzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-2-chlorobenzamide is O=C(NC(=S)N1CCCCCC1)c1ccccc1Cl.
What is the InChIKey of N-(azepane-1-carbothioyl)-2-chlorobenzamide?
The InChIKey is XTSITMAKTFEFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c15-12-8-4-3-7-11(12)13(18)16-14(19)17-9-5-1-2-6-10-17/h3-4,7-8H,1-2,5-6,9-10H2,(H,16,18,19).
What are the key properties of N-(azepane-1-carbothioyl)-2-chlorobenzamide?
N-(azepane-1-carbothioyl)-2-chlorobenzamide has a molecular weight of 296.82 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-2-chlorobenzamide is sourced from PubChem (CID 732342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).