2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile

C12H8N2S2 — CID 164684260

IUPAC2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c(=S)sc1N
InChIInChI=1S/C12H8N2S2/c13-7-9-6-10(12(15)16-11(9)14)8-4-2-1-3-5-8/h1-6H,14H2
InChIKeyYYNOQNJXNKINMO-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.60
Rot. Bonds1

About 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile

2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile (PubChem CID 164684260) has the molecular formula C12H8N2S2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile
PubChem CID164684260
Molecular FormulaC12H8N2S2
Molecular Weight244.34 g/mol
Exact Mass244.01
IUPAC Name2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c(=S)sc1N
InChIInChI=1S/C12H8N2S2/c13-7-9-6-10(12(15)16-11(9)14)8-4-2-1-3-5-8/h1-6H,14H2
InChIKeyYYNOQNJXNKINMO-UHFFFAOYSA-N
XLogP3.60
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile
CID 164685129
2-amino-4-phenyl-6-phenyliminothiopyran-3-carbonitrile
CID 13198001
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
2-[4-cyano-3-[4-cyano-3-[4-cyano-3-[4-cyano-3-(4-cyano-3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-4-phenylbenzonitrile
CID 100933714
3,4,5-triphenylaniline
CID 123249258
2-amino-5-methyl-4-phenylthiophene-3-carbonitrile
CID 672397
2-phenylbenzonitrile;urea
CID 162064762
4-hydroxy-2-phenylbenzonitrile
CID 66882443
4-amino-2-[4-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]phenyl]benzonitrile
CID 118297472
4-(2,3,4,5,6-pentakis-phenylphenyl)benzene-1,2-dicarbonitrile
CID 86200455
6-hydroxy-2-oxo-5-phenyl-1H-pyridine-3-carbonitrile
CID 817466
2-chloro-6-methyl-5-phenylpyridine-3-carbonitrile
CID 1476365

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile?
The IUPAC name of 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile (CID 164684260) is 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile.
What is the SMILES notation for 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile?
The canonical SMILES for 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile is N#Cc1cc(-c2ccccc2)c(=S)sc1N.
What is the InChIKey of 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile?
The InChIKey is YYNOQNJXNKINMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2S2/c13-7-9-6-10(12(15)16-11(9)14)8-4-2-1-3-5-8/h1-6H,14H2.
What are the key properties of 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile?
2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile is sourced from PubChem (CID 164684260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).