6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile

C17H13N3S — CID 132544332

IUPAC6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCSC2
InChIInChI=1S/C17H13N3S/c18-8-13-12-6-7-21-10-15(12)16(14(9-19)17(13)20)11-4-2-1-3-5-11/h1-5H,6-7,10,20H2
InChIKeyWGVGHSDOEOVFPH-UHFFFAOYSA-N
MW291.38 g/mol
LogP3.47
Rot. Bonds1

About 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile

6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile (PubChem CID 132544332) has the molecular formula C17H13N3S and a molecular weight of 291.38 g/mol. Its IUPAC name is 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile.

Molecular Properties

Compound Name6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile
PubChem CID132544332
Molecular FormulaC17H13N3S
Molecular Weight291.38 g/mol
Exact Mass291.08
IUPAC Name6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile
SMILESN#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCSC2
InChIInChI=1S/C17H13N3S/c18-8-13-12-6-7-21-10-15(12)16(14(9-19)17(13)20)11-4-2-1-3-5-11/h1-5H,6-7,10,20H2
InChIKeyWGVGHSDOEOVFPH-UHFFFAOYSA-N
XLogP3.47
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-propan-2-ylphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 27209471
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 783110
2-amino-5-(benzenesulfonyl)-4,6-diphenylbenzene-1,3-dicarbonitrile
CID 10836634
3-amino-1-(4-fluorophenyl)-9,10-dihydrophenanthrene-2,4-dicarbonitrile
CID 102084665
5-amino-7-(4-bromo-3-fluorophenyl)-2,3-dihydro-1-benzothiophene-4,6-dicarbonitrile
CID 122201915
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
2-amino-4-fluoro-3-phenylnaphthalene-1-carbonitrile
CID 5297673
4-amino-2,6-dimethyl-5-phenylpyridine-3-carbonitrile
CID 69458683
4,6-diamino-3-phenylpyridine-2,5-dicarbonitrile
CID 91973425
3-amino-2-nitro-1-phenyl-9,10-dihydrophenanthrene-4-carbonitrile
CID 14143889
2-amino-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 102136429
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile?
The IUPAC name of 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile (CID 132544332) is 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile.
What is the SMILES notation for 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile?
The canonical SMILES for 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile is N#Cc1c(N)c(C#N)c(-c2ccccc2)c2c1CCSC2.
What is the InChIKey of 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile?
The InChIKey is WGVGHSDOEOVFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3S/c18-8-13-12-6-7-21-10-15(12)16(14(9-19)17(13)20)11-4-2-1-3-5-11/h1-5H,6-7,10,20H2.
What are the key properties of 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile?
6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile has a molecular weight of 291.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-phenyl-3,4-dihydro-1H-isothiochromene-5,7-dicarbonitrile is sourced from PubChem (CID 132544332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).