N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide

C13H16N4S2 — CID 778345

IUPACN-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide
SMILESS=C(Nc1ccc2nsnc2c1)N1CCCCCC1
InChIInChI=1S/C13H16N4S2/c18-13(17-7-3-1-2-4-8-17)14-10-5-6-11-12(9-10)16-19-15-11/h5-6,9H,1-4,7-8H2,(H,14,18)
InChIKeyXRMAAVNEDRGJKQ-UHFFFAOYSA-N
MW292.43 g/mol
LogP3.26
Rot. Bonds1

About N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide

N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide (PubChem CID 778345) has the molecular formula C13H16N4S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide
PubChem CID778345
Molecular FormulaC13H16N4S2
Molecular Weight292.43 g/mol
Exact Mass292.08
IUPAC NameN-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide
SMILESS=C(Nc1ccc2nsnc2c1)N1CCCCCC1
InChIInChI=1S/C13H16N4S2/c18-13(17-7-3-1-2-4-8-17)14-10-5-6-11-12(9-10)16-19-15-11/h5-6,9H,1-4,7-8H2,(H,14,18)
InChIKeyXRMAAVNEDRGJKQ-UHFFFAOYSA-N
XLogP3.26
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide (CID 778345) is N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide is S=C(Nc1ccc2nsnc2c1)N1CCCCCC1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide?
The InChIKey is XRMAAVNEDRGJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S2/c18-13(17-7-3-1-2-4-8-17)14-10-5-6-11-12(9-10)16-19-15-11/h5-6,9H,1-4,7-8H2,(H,14,18).
What are the key properties of N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide?
N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide has a molecular weight of 292.43 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-yl)azepane-1-carbothioamide is sourced from PubChem (CID 778345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).