2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile

C11H20N2S — CID 63052997

IUPAC2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile
SMILESCC(C)CSCCC(C#N)NC1CC1
InChIInChI=1S/C11H20N2S/c1-9(2)8-14-6-5-11(7-12)13-10-3-4-10/h9-11,13H,3-6,8H2,1-2H3
InChIKeyGXWAPNXRXARSPD-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.41
Rot. Bonds7

About 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile

2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile (PubChem CID 63052997) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile
PubChem CID63052997
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile
SMILESCC(C)CSCCC(C#N)NC1CC1
InChIInChI=1S/C11H20N2S/c1-9(2)8-14-6-5-11(7-12)13-10-3-4-10/h9-11,13H,3-6,8H2,1-2H3
InChIKeyGXWAPNXRXARSPD-UHFFFAOYSA-N
XLogP2.41
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-4-(2-methylsulfonylethylsulfanyl)butanenitrile
CID 63659602
2-(cyclopentylamino)-5-methylsulfanylpentanenitrile
CID 103089212
N-[2-(2-methylpropylsulfanyl)ethyl]cyclopropanamine
CID 61385742
2-(cyclopentylamino)-4-methylpentanenitrile
CID 61002564
4-cyclopentyloxy-2-(cyclopropylamino)butanenitrile
CID 63030163
2-(cyclopropylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanenitrile
CID 63238013
2-(cyclopropylamino)-4-naphthalen-2-ylsulfanylbutanenitrile
CID 63054084
2-(cyclopropylamino)-4-pentoxybutanenitrile
CID 63029424
2-(cyclopropylamino)-4-[methyl(2-methylbutan-2-yl)amino]butanenitrile
CID 63966890
2-(cyclohexylamino)nonanenitrile
CID 54894188
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(cyclopropylamino)butanenitrile
CID 113336073
2-(cyclopropylamino)-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63465630

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile (CID 63052997) is 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile is CC(C)CSCCC(C#N)NC1CC1.
What is the InChIKey of 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile?
The InChIKey is GXWAPNXRXARSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-9(2)8-14-6-5-11(7-12)13-10-3-4-10/h9-11,13H,3-6,8H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile?
2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile has a molecular weight of 212.36 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-4-(2-methylpropylsulfanyl)butanenitrile is sourced from PubChem (CID 63052997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).