1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile

C14H12N4S — CID 112595930

IUPAC1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(CS)c2ccccc2)c1C#N
InChIInChI=1S/C14H12N4S/c15-6-13-14(7-16)18(10-17-13)8-12(9-19)11-4-2-1-3-5-11/h1-5,10,12,19H,8-9H2
InChIKeyPCSXHKWEOVIKQL-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.34
Rot. Bonds4

About 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile

1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595930) has the molecular formula C14H12N4S and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile
PubChem CID112595930
Molecular FormulaC14H12N4S
Molecular Weight268.35 g/mol
Exact Mass268.08
IUPAC Name1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC(CS)c2ccccc2)c1C#N
InChIInChI=1S/C14H12N4S/c15-6-13-14(7-16)18(10-17-13)8-12(9-19)11-4-2-1-3-5-11/h1-5,10,12,19H,8-9H2
InChIKeyPCSXHKWEOVIKQL-UHFFFAOYSA-N
XLogP2.34
TPSA65.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595298
1-(2-aminopropyl)imidazole-4,5-dicarbonitrile
CID 102689223
1-[(2S)-3-amino-2-hydroxypropyl]imidazole-4,5-dicarbonitrile
CID 130492578
1-(3-amino-2-hydroxypropyl)imidazole-4,5-dicarbonitrile
CID 112595077
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
1-(methoxymethyl)imidazole-4,5-dicarbonitrile
CID 15054275
1-(2-hydroxy-3-propan-2-yloxypropyl)imidazole-4,5-dicarbonitrile
CID 112568361
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
2-(4,5-dicyanoimidazol-1-yl)-2-phenylacetic acid
CID 112594969
N-benzyl-2-(4,5-dicyanoimidazol-1-yl)-N-methylacetamide
CID 75508724
1-prop-2-ynylimidazole-4,5-dicarbonitrile
CID 112595691
1-[2-ethyl-2-(sulfanylmethyl)butyl]imidazole-4,5-dicarbonitrile
CID 112595919

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile (CID 112595930) is 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC(CS)c2ccccc2)c1C#N.
What is the InChIKey of 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile?
The InChIKey is PCSXHKWEOVIKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4S/c15-6-13-14(7-16)18(10-17-13)8-12(9-19)11-4-2-1-3-5-11/h1-5,10,12,19H,8-9H2.
What are the key properties of 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile?
1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile has a molecular weight of 268.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenyl-3-sulfanylpropyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).