4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile

C14H17ClN2S — CID 62647390

IUPAC4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile
SMILESCC(C#N)(CCSc1cccc(Cl)c1)NC1CC1
InChIInChI=1S/C14H17ClN2S/c1-14(10-16,17-12-5-6-12)7-8-18-13-4-2-3-11(15)9-13/h2-4,9,12,17H,5-8H2,1H3
InChIKeyKTMRKZSURBTNKZ-UHFFFAOYSA-N
MW280.82 g/mol
LogP3.86
Rot. Bonds6

About 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile

4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile (PubChem CID 62647390) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile
PubChem CID62647390
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile
SMILESCC(C#N)(CCSc1cccc(Cl)c1)NC1CC1
InChIInChI=1S/C14H17ClN2S/c1-14(10-16,17-12-5-6-12)7-8-18-13-4-2-3-11(15)9-13/h2-4,9,12,17H,5-8H2,1H3
InChIKeyKTMRKZSURBTNKZ-UHFFFAOYSA-N
XLogP3.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutan-1-ol
CID 64806302
6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile
CID 62647233
2-(cyclopropylamino)-2-methyl-4-[(3-methylphenyl)methylsulfanyl]butanenitrile
CID 62765559
2-(cyclopropylamino)-2-methyl-4-[(2-methylphenyl)methylsulfanyl]butanenitrile
CID 55113068
N-[2-(3-chlorophenyl)sulfanylethyl]-1-cyclopropylethanamine
CID 62646836
3-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylpropanamide
CID 62647394
2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)-2-methylbutanenitrile
CID 63856336
N-[2-(3-chlorophenyl)sulfanylethyl]-2-methylpropan-2-amine
CID 62647206
4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 62803742
2-(cyclopropylamino)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-methylbutanenitrile
CID 106924797
2-(cyclopropylamino)-2-methyl-5-(3-methylphenyl)sulfanylpentan-1-ol
CID 64808531
2-(cyclopropylamino)-4-(3-methoxyphenyl)sulfanyl-2-methylbutan-1-ol
CID 64807612

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile (CID 62647390) is 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile is CC(C#N)(CCSc1cccc(Cl)c1)NC1CC1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile?
The InChIKey is KTMRKZSURBTNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-14(10-16,17-12-5-6-12)7-8-18-13-4-2-3-11(15)9-13/h2-4,9,12,17H,5-8H2,1H3.
What are the key properties of 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile?
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile has a molecular weight of 280.82 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile is sourced from PubChem (CID 62647390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).