4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile

C14H19BrN2S — CID 62803742

IUPAC4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2S/c1-11(2)17-14(3,10-16)7-8-18-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8H2,1-3H3
InChIKeyFSOYEMIJNOWUJL-UHFFFAOYSA-N
MW327.29 g/mol
LogP4.21
Rot. Bonds6

About 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile

4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 62803742) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID62803742
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)(C#N)CCSc1cccc(Br)c1
InChIInChI=1S/C14H19BrN2S/c1-11(2)17-14(3,10-16)7-8-18-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8H2,1-3H3
InChIKeyFSOYEMIJNOWUJL-UHFFFAOYSA-N
XLogP4.21
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
CID 62804989
2-methyl-2-(propan-2-ylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanenitrile
CID 65043273
4-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylbutanenitrile
CID 62647390
2-ethyl-5-(3-methylphenyl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 106805276
methyl 4-(3-bromophenyl)sulfanyl-2-methyl-2-(methylamino)butanoate
CID 62804447
4-[3-[1-(ethylamino)ethyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 65251700
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 63465082
5-(3-bromophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65259979
4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 107660383
6-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)hexanenitrile
CID 62647233
methyl 4-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 63033109

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 62803742) is 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile is CC(C)NC(C)(C#N)CCSc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is FSOYEMIJNOWUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-11(2)17-14(3,10-16)7-8-18-13-6-4-5-12(15)9-13/h4-6,9,11,17H,7-8H2,1-3H3.
What are the key properties of 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 327.29 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 62803742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).