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

C18H12N2S2 — CID 164685129

IUPAC2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c(=S)sc1Nc1ccccc1
InChIInChI=1S/C18H12N2S2/c19-12-14-11-16(13-7-3-1-4-8-13)18(21)22-17(14)20-15-9-5-2-6-10-15/h1-11,20H
InChIKeyWBIMFYAYIOFGNM-UHFFFAOYSA-N
MW320.44 g/mol
LogP5.76
Rot. Bonds3

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

2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile (PubChem CID 164685129) has the molecular formula C18H12N2S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile.

Molecular Properties

Compound Name2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile
PubChem CID164685129
Molecular FormulaC18H12N2S2
Molecular Weight320.44 g/mol
Exact Mass320.04
IUPAC Name2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile
SMILESN#Cc1cc(-c2ccccc2)c(=S)sc1Nc1ccccc1
InChIInChI=1S/C18H12N2S2/c19-12-14-11-16(13-7-3-1-4-8-13)18(21)22-17(14)20-15-9-5-2-6-10-15/h1-11,20H
InChIKeyWBIMFYAYIOFGNM-UHFFFAOYSA-N
XLogP5.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 55.76
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-amino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile
CID 164684260
2-anilino-4-(4-methylphenyl)thiophene-3-carbonitrile
CID 13398047
2,3-diphenylbenzene-1,4-dicarbonitrile
CID 174765818
5-amino-2-anilino-7-phenylthieno[3,2-b]pyridine-3,6-dicarbonitrile
CID 4113248
3-amino-5-anilino-1,2-thiazole-4-carbonitrile
CID 14171368
5-anilino-2-fluorobenzonitrile
CID 166901089
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
6-anilino-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
CID 12749108
4-[(3-cyano-5-phenyl-2-pyridinyl)amino]benzoic acid
CID 21001889
4-anilino-2-phenylpyrimidine-5-carbonitrile
CID 12598855
5-anilinothiadiazole-4-carbonitrile
CID 14028172
4-hydroxy-2-phenylbenzonitrile
CID 66882443

Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile?
The IUPAC name of 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile (CID 164685129) is 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile.
What is the SMILES notation for 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile?
The canonical SMILES for 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile is N#Cc1cc(-c2ccccc2)c(=S)sc1Nc1ccccc1.
What is the InChIKey of 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile?
The InChIKey is WBIMFYAYIOFGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2S2/c19-12-14-11-16(13-7-3-1-4-8-13)18(21)22-17(14)20-15-9-5-2-6-10-15/h1-11,20H.
What are the key properties of 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile?
2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile has a molecular weight of 320.44 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-phenyl-6-sulfanylidenethiopyran-3-carbonitrile is sourced from PubChem (CID 164685129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).