4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

C19H16BrN3OS — CID 24670763

IUPAC4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2ccc(Br)cc2)N(C)c2ccccc21
InChIInChI=1S/C19H16BrN3OS/c1-22-16-5-3-4-6-17(16)23(2)19(22)15(11-21)18(24)12-25-14-9-7-13(20)8-10-14/h3-10H,12H2,1-2H3
InChIKeySFBUCNOJUVTEIB-UHFFFAOYSA-N
MW414.33 g/mol
LogP4.43
Rot. Bonds4

About 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 24670763) has the molecular formula C19H16BrN3OS and a molecular weight of 414.33 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
PubChem CID24670763
Molecular FormulaC19H16BrN3OS
Molecular Weight414.33 g/mol
Exact Mass413.02
IUPAC Name4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2ccc(Br)cc2)N(C)c2ccccc21
InChIInChI=1S/C19H16BrN3OS/c1-22-16-5-3-4-6-17(16)23(2)19(22)15(11-21)18(24)12-25-14-9-7-13(20)8-10-14/h3-10H,12H2,1-2H3
InChIKeySFBUCNOJUVTEIB-UHFFFAOYSA-N
XLogP4.43
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile
CID 38900790
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
CID 32830806
4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 46639136
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(difluoromethylsulfanyl)benzoate
CID 24671261
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 30760107
4-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 55390580
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975
4-[(4-amino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 46818051
ethyl 2-[[5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxopentanoyl]-propan-2-ylamino]acetate
CID 56548031
[(3Z)-3-cyano-3-(3-methyl-1,3-benzothiazol-2-ylidene)-2-oxopropyl] 2-phenylsulfanylacetate
CID 7434475
2-(1,3-dimethylbenzimidazol-2-ylidene)-6-(3,3-dimethylmorpholin-4-yl)-3,6-dioxohexanenitrile
CID 47794929
1-(4-bromophenyl)sulfanylhexan-2-one
CID 66056259

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (CID 24670763) is 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is CN1C(=C(C#N)C(=O)CSc2ccc(Br)cc2)N(C)c2ccccc21.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is SFBUCNOJUVTEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3OS/c1-22-16-5-3-4-6-17(16)23(2)19(22)15(11-21)18(24)12-25-14-9-7-13(20)8-10-14/h3-10H,12H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 414.33 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 24670763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).