3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile

C12H15BrN2S — CID 62804989

IUPAC3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CSc1cccc(Br)c1
InChIInChI=1S/C12H15BrN2S/c1-9(2)15-11(7-14)8-16-12-5-3-4-10(13)6-12/h3-6,9,11,15H,8H2,1-2H3
InChIKeyLRGBUUKYOLZYJE-UHFFFAOYSA-N
MW299.24 g/mol
LogP3.43
Rot. Bonds5

About 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile

3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 62804989) has the molecular formula C12H15BrN2S and a molecular weight of 299.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
PubChem CID62804989
Molecular FormulaC12H15BrN2S
Molecular Weight299.24 g/mol
Exact Mass298.01
IUPAC Name3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C#N)CSc1cccc(Br)c1
InChIInChI=1S/C12H15BrN2S/c1-9(2)15-11(7-14)8-16-12-5-3-4-10(13)6-12/h3-6,9,11,15H,8H2,1-2H3
InChIKeyLRGBUUKYOLZYJE-UHFFFAOYSA-N
XLogP3.43
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile (CID 62804989) is 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C#N)CSc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is LRGBUUKYOLZYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2S/c1-9(2)15-11(7-14)8-16-12-5-3-4-10(13)6-12/h3-6,9,11,15H,8H2,1-2H3.
What are the key properties of 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile?
3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 299.24 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)sulfanyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 62804989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).