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'}

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Related Compounds

3-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345576
3-(3,4-dimethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342114
3-[3-(hydroxymethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342243
6-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]naphthalene-1,3-disulfonate
CID 169343692
3-(acridin-9-ylamino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342177
3-(3-propan-2-ylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346776
3-(4-tert-butylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342138
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229
3-(4-phenylmethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342379
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
N-[3-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]-2-phenylacetamide
CID 169343177
3-[(11-acetyl-5,6-dihydrobenzo[b][1]benzazepin-2-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345627

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).