4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

C18H21N7OS — CID 46639136

IUPAC4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2nnnn2C(C)(C)C)N(C)c2ccccc21
InChIInChI=1S/C18H21N7OS/c1-18(2,3)25-17(20-21-22-25)27-11-15(26)12(10-19)16-23(4)13-8-6-7-9-14(13)24(16)5/h6-9H,11H2,1-5H3
InChIKeyAPZRCISRNGOXHU-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.41
Rot. Bonds4

About 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile

4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (PubChem CID 46639136) has the molecular formula C18H21N7OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
PubChem CID46639136
Molecular FormulaC18H21N7OS
Molecular Weight383.48 g/mol
Exact Mass383.15
IUPAC Name4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2nnnn2C(C)(C)C)N(C)c2ccccc21
InChIInChI=1S/C18H21N7OS/c1-18(2,3)25-17(20-21-22-25)27-11-15(26)12(10-19)16-23(4)13-8-6-7-9-14(13)24(16)5/h6-9H,11H2,1-5H3
InChIKeyAPZRCISRNGOXHU-UHFFFAOYSA-N
XLogP2.41
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-4-imidazo[1,5-a]pyridin-3-ylsulfanyl-3-oxobutanenitrile
CID 32830806
4-(4-bromophenyl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 24670763
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
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-(4-oxo-3-propylquinazolin-2-yl)sulfanylbutanenitrile
CID 30760731
2-(1,3-dimethylbenzimidazol-2-ylidene)-4-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-3-oxobutanenitrile
CID 33297267
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
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
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
CID 18775966
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
CID 39014975
2-(1-tert-butyltetrazol-5-yl)sulfanyl-1-(4-methylsulfonylphenyl)ethanone
CID 18285557
4-[benzyl(methyl)amino]-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile
CID 9274544
tert-butyl 2-(1-tert-butyltetrazol-5-yl)sulfanylacetate
CID 47124210

Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The IUPAC name of 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile (CID 46639136) is 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile.
What is the SMILES notation for 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The canonical SMILES for 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is CN1C(=C(C#N)C(=O)CSc2nnnn2C(C)(C)C)N(C)c2ccccc21.
What is the InChIKey of 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
The InChIKey is APZRCISRNGOXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7OS/c1-18(2,3)25-17(20-21-22-25)27-11-15(26)12(10-19)16-23(4)13-8-6-7-9-14(13)24(16)5/h6-9H,11H2,1-5H3.
What are the key properties of 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile?
4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile has a molecular weight of 383.48 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-tert-butyltetrazol-5-yl)sulfanyl-2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxobutanenitrile is sourced from PubChem (CID 46639136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).