5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile

C10H16N4S — CID 107781641

IUPAC5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCSc1ncc[nH]1
InChIInChI=1S/C10H16N4S/c1-10(8-11,12-2)4-3-7-15-9-13-5-6-14-9/h5-6,12H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyMEKLJIGUVSCWKF-UHFFFAOYSA-N
MW224.33 g/mol
LogP1.78
Rot. Bonds6

About 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile

5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile (PubChem CID 107781641) has the molecular formula C10H16N4S and a molecular weight of 224.33 g/mol. Its IUPAC name is 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile.

Molecular Properties

Compound Name5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
PubChem CID107781641
Molecular FormulaC10H16N4S
Molecular Weight224.33 g/mol
Exact Mass224.11
IUPAC Name5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
SMILESCNC(C)(C#N)CCCSc1ncc[nH]1
InChIInChI=1S/C10H16N4S/c1-10(8-11,12-2)4-3-7-15-9-13-5-6-14-9/h5-6,12H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyMEKLJIGUVSCWKF-UHFFFAOYSA-N
XLogP1.78
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
CID 114000910
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
CID 107781637
6-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylhexanenitrile
CID 106832428
4-(1H-imidazol-2-ylsulfanyl)-2,2-dimethylbutanenitrile
CID 103705449
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855
2-methyl-2-(methylamino)-6-(7H-purin-6-ylsulfanyl)hexanenitrile
CID 62253618
2-methyl-2-(methylamino)-5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentanenitrile
CID 106924710
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092
2-(3-bromopropylsulfanyl)-1H-imidazole
CID 107779117
4-(1H-imidazol-2-ylsulfanyl)butan-1-ol
CID 107780906

Frequently Asked Questions

What is the IUPAC name of 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The IUPAC name of 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile (CID 107781641) is 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile.
What is the SMILES notation for 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The canonical SMILES for 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile is CNC(C)(C#N)CCCSc1ncc[nH]1.
What is the InChIKey of 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
The InChIKey is MEKLJIGUVSCWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4S/c1-10(8-11,12-2)4-3-7-15-9-13-5-6-14-9/h5-6,12H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile?
5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile has a molecular weight of 224.33 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile is sourced from PubChem (CID 107781641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).