3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C16H10N6S — CID 169342804

IUPAC3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2c(c1)sc1ccccc12)c1nn[nH]n1
InChIInChI=1S/C16H10N6S/c17-8-10(16-19-21-22-20-16)9-18-11-5-6-13-12-3-1-2-4-14(12)23-15(13)7-11/h1-7,9,18H,(H,19,20,21,22)
InChIKeyIEYGRXBXXOVGGR-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.54
Rot. Bonds3

About 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342804) has the molecular formula C16H10N6S and a molecular weight of 318.37 g/mol. Its IUPAC name is 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342804
Molecular FormulaC16H10N6S
Molecular Weight318.37 g/mol
Exact Mass318.07
IUPAC Name3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc2c(c1)sc1ccccc12)c1nn[nH]n1
InChIInChI=1S/C16H10N6S/c17-8-10(16-19-21-22-20-16)9-18-11-5-6-13-12-3-1-2-4-14(12)23-15(13)7-11/h1-7,9,18H,(H,19,20,21,22)
InChIKeyIEYGRXBXXOVGGR-UHFFFAOYSA-N
XLogP3.54
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342804) is 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc2c(c1)sc1ccccc12)c1nn[nH]n1.
What is the InChIKey of 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is IEYGRXBXXOVGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N6S/c17-8-10(16-19-21-22-20-16)9-18-11-5-6-13-12-3-1-2-4-14(12)23-15(13)7-11/h1-7,9,18H,(H,19,20,21,22).
What are the key properties of 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 318.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibenzothiophen-3-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).