2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile

C24H23N5OS — CID 33297267

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile
SMILESCc1ccc(-n2ccnc2SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1C
InChIInChI=1S/C24H23N5OS/c1-16-9-10-18(13-17(16)2)29-12-11-26-24(29)31-15-22(30)19(14-25)23-27(3)20-7-5-6-8-21(20)28(23)4/h5-13H,15H2,1-4H3
InChIKeyUIDKNUUCINPBOG-UHFFFAOYSA-N
MW429.55 g/mol
LogP4.47
Rot. Bonds5

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile (PubChem CID 33297267) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile
PubChem CID33297267
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile
SMILESCc1ccc(-n2ccnc2SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1C
InChIInChI=1S/C24H23N5OS/c1-16-9-10-18(13-17(16)2)29-12-11-26-24(29)31-15-22(30)19(14-25)23-27(3)20-7-5-6-8-21(20)28(23)4/h5-13H,15H2,1-4H3
InChIKeyUIDKNUUCINPBOG-UHFFFAOYSA-N
XLogP4.47
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
CID 32830806
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-propylacetamide
CID 40657989
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 30802029
tert-butyl 2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetate
CID 134058214
4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 46639136
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-ethylphenyl)acetamide
CID 30802040
N-(1-cyanocyclohexyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30802016
N'-[2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]pyridine-2-carbohydrazide
CID 18207204
2-[4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylbutyl]isoindole-1,3-dione
CID 16601770
4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 24670763
2-[1-(3,4-dicyanophenyl)imidazol-2-yl]sulfanylacetic acid
CID 107791452
N-(benzylcarbamoyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30801985

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile (CID 33297267) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile is Cc1ccc(-n2ccnc2SCC(=O)C(C#N)=C2N(C)c3ccccc3N2C)cc1C.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile?
The InChIKey is UIDKNUUCINPBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c1-16-9-10-18(13-17(16)2)29-12-11-26-24(29)31-15-22(30)19(14-25)23-27(3)20-7-5-6-8-21(20)28(23)4/h5-13H,15H2,1-4H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile has a molecular weight of 429.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile is sourced from PubChem (CID 33297267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).