N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide

C9H12N2OS — CID 126761792

IUPACN-ethyl-4-sulfanyl-4H-azepine-7-carboxamide
SMILESCCNC(=O)C1=NC=CC(S)C=C1
InChIInChI=1S/C9H12N2OS/c1-2-10-9(12)8-4-3-7(13)5-6-11-8/h3-7,13H,2H2,1H3,(H,10,12)
InChIKeyJOOOWLAFESZGCH-UHFFFAOYSA-N
MW196.27 g/mol
LogP0.95
Rot. Bonds2

About N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide

N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide (PubChem CID 126761792) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-sulfanyl-4H-azepine-7-carboxamide
PubChem CID126761792
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC NameN-ethyl-4-sulfanyl-4H-azepine-7-carboxamide
SMILESCCNC(=O)C1=NC=CC(S)C=C1
InChIInChI=1S/C9H12N2OS/c1-2-10-9(12)8-4-3-7(13)5-6-11-8/h3-7,13H,2H2,1H3,(H,10,12)
InChIKeyJOOOWLAFESZGCH-UHFFFAOYSA-N
XLogP0.95
TPSA41.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide?
The IUPAC name of N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide (CID 126761792) is N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide.
What is the SMILES notation for N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide?
The canonical SMILES for N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide is CCNC(=O)C1=NC=CC(S)C=C1.
What is the InChIKey of N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide?
The InChIKey is JOOOWLAFESZGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-2-10-9(12)8-4-3-7(13)5-6-11-8/h3-7,13H,2H2,1H3,(H,10,12).
What are the key properties of N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide?
N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide has a molecular weight of 196.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-sulfanyl-4H-azepine-7-carboxamide is sourced from PubChem (CID 126761792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).