2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile

C12H18N4S — CID 114000910

IUPAC2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
SMILESCC(C#N)(CCCSc1ncc[nH]1)NC1CC1
InChIInChI=1S/C12H18N4S/c1-12(9-13,16-10-3-4-10)5-2-8-17-11-14-6-7-15-11/h6-7,10,16H,2-5,8H2,1H3,(H,14,15)
InChIKeyHSNWLRPHHWTATO-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.32
Rot. Bonds7

About 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile

2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile (PubChem CID 114000910) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
PubChem CID114000910
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile
SMILESCC(C#N)(CCCSc1ncc[nH]1)NC1CC1
InChIInChI=1S/C12H18N4S/c1-12(9-13,16-10-3-4-10)5-2-8-17-11-14-6-7-15-11/h6-7,10,16H,2-5,8H2,1H3,(H,14,15)
InChIKeyHSNWLRPHHWTATO-UHFFFAOYSA-N
XLogP2.32
TPSA64.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.32
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

5-(1H-imidazol-2-ylsulfanyl)-2-methyl-2-(methylamino)pentanenitrile
CID 107781641
2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanenitrile
CID 63381531
methyl 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanoate
CID 114000941
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
2-amino-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanamide
CID 107781855
2-(cyclopropylamino)-2-ethyl-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]pentanenitrile
CID 106805017
3-(1H-imidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 107781358
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile
CID 62647390
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)propan-1-amine
CID 107781363
3-(1H-imidazol-2-ylsulfanyl)propan-1-ol
CID 19031092

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile?
The IUPAC name of 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile (CID 114000910) is 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile is CC(C#N)(CCCSc1ncc[nH]1)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile?
The InChIKey is HSNWLRPHHWTATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-12(9-13,16-10-3-4-10)5-2-8-17-11-14-6-7-15-11/h6-7,10,16H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile?
2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile has a molecular weight of 250.37 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-5-(1H-imidazol-2-ylsulfanyl)-2-methylpentanenitrile is sourced from PubChem (CID 114000910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).