2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile

C12H7N3S — CID 614422

IUPAC2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1NC(c2ccccc2)=CS1
InChIInChI=1S/C12H7N3S/c13-6-10(7-14)12-15-11(8-16-12)9-4-2-1-3-5-9/h1-5,8,15H
InChIKeyRWQLWHGFQKUREY-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.58
Rot. Bonds1

About 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile

2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile (PubChem CID 614422) has the molecular formula C12H7N3S and a molecular weight of 225.28 g/mol. Its IUPAC name is 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile
PubChem CID614422
Molecular FormulaC12H7N3S
Molecular Weight225.28 g/mol
Exact Mass225.04
IUPAC Name2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1NC(c2ccccc2)=CS1
InChIInChI=1S/C12H7N3S/c13-6-10(7-14)12-15-11(8-16-12)9-4-2-1-3-5-9/h1-5,8,15H
InChIKeyRWQLWHGFQKUREY-UHFFFAOYSA-N
XLogP2.58
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2(3H)-Thiazolethione, 4-phenyl-
CID 3000729
2-Hydroxy-4-phenylthiazole
CID 698903
4-(4-Fluorophenyl)-1,3-thiazole-2-thiol
CID 716719
4-(4-Methylphenyl)-1,3-thiazole-2-thiol
CID 820765
4-(2-Fluorophenyl)-2,3-dihydro-1,3-thiazol-2-one
CID 43286787
5-Amino-4-phenyl-2(3H)-thiazolethione
CID 3001791
4-(2-sulfanylidene-3H-1,3-thiazol-4-yl)benzonitrile
CID 21937006
4-(3-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 64309944
6-Phenyl-2-sulfanylpyridine-3-carbonitrile
CID 786083
4-(4-Fluorophenyl)-1,3-thiazol-2-OL
CID 43286749
4-(2-fluorophenyl)-3H-1,3-thiazole-2-thione
CID 64308707
3-Cyano-4-methyl-6-phenyl-2-pyridinethiol
CID 10944149

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile?
The IUPAC name of 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile (CID 614422) is 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile is N#CC(C#N)=C1NC(c2ccccc2)=CS1.
What is the InChIKey of 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile?
The InChIKey is RWQLWHGFQKUREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3S/c13-6-10(7-14)12-15-11(8-16-12)9-4-2-1-3-5-9/h1-5,8,15H.
What are the key properties of 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile?
2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile has a molecular weight of 225.28 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-3H-1,3-thiazol-2-ylidene)propanedinitrile is sourced from PubChem (CID 614422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).