4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile

C9H13N3S — CID 103705449

IUPAC4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSc1ncc[nH]1
InChIInChI=1S/C9H13N3S/c1-9(2,7-10)3-6-13-8-11-4-5-12-8/h4-5H,3,6H2,1-2H3,(H,11,12)
InChIKeyRTRJAAZSJQDCNA-UHFFFAOYSA-N
MW195.29 g/mol
LogP2.44
Rot. Bonds4

About 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile

4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile (PubChem CID 103705449) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile
PubChem CID103705449
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCSc1ncc[nH]1
InChIInChI=1S/C9H13N3S/c1-9(2,7-10)3-6-13-8-11-4-5-12-8/h4-5H,3,6H2,1-2H3,(H,11,12)
InChIKeyRTRJAAZSJQDCNA-UHFFFAOYSA-N
XLogP2.44
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106832428
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
CID 107781637
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641
2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
CID 114000910
4-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 107784596
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855
1-amino-4-(1H-imidazol-2-ylsulfanyl)-2-phenylbutan-2-ol
CID 114001298
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
9-(1H-imidazol-2-ylsulfanyl)nonane-1-thiol
CID 107784739

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile (CID 103705449) is 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile is CC(C)(C#N)CCSc1ncc[nH]1.
What is the InChIKey of 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile?
The InChIKey is RTRJAAZSJQDCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-9(2,7-10)3-6-13-8-11-4-5-12-8/h4-5H,3,6H2,1-2H3,(H,11,12).
What are the key properties of 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile?
4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile has a molecular weight of 195.29 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 103705449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).