2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile

C12H13BrN2S — CID 63905719

IUPAC2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile
SMILESN#CC(N)(CSc1ccccc1Br)C1CC1
InChIInChI=1S/C12H13BrN2S/c13-10-3-1-2-4-11(10)16-8-12(15,7-14)9-5-6-9/h1-4,9H,5-6,8,15H2
InChIKeyYHUIXOACWUPJFY-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.17
Rot. Bonds4

About 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile

2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile (PubChem CID 63905719) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile
PubChem CID63905719
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile
SMILESN#CC(N)(CSc1ccccc1Br)C1CC1
InChIInChI=1S/C12H13BrN2S/c13-10-3-1-2-4-11(10)16-8-12(15,7-14)9-5-6-9/h1-4,9H,5-6,8,15H2
InChIKeyYHUIXOACWUPJFY-UHFFFAOYSA-N
XLogP3.17
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-cyclopropyl-3-(2-fluorophenyl)sulfanylpropanenitrile
CID 63908450
2-amino-2-cyclopropyl-3-(2-methylfuran-3-yl)sulfanylpropanenitrile
CID 107781761
2-amino-3-(4-chlorophenyl)sulfanyl-2-cyclopropylpropanenitrile
CID 63907182
2-amino-2-cyclopropyl-3-(1,3-thiazol-2-ylsulfanyl)propanenitrile
CID 63906378
2-(2-bromophenyl)sulfanylethylcyclooctane
CID 155054934
2-amino-2-cyclopropyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propanenitrile
CID 63906134
2-amino-2-cyclopropyl-3-(2-methylpropylsulfanyl)propanenitrile
CID 63908017
[2-(2-bromophenyl)sulfanyl-1-cycloheptylethyl]hydrazine
CID 105238114
2-amino-2-cyclopropyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
CID 63906168
2-amino-2-cyclopropyl-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]propanenitrile
CID 63907629
2-amino-2-cyclopropyl-3-(3-hydroxybutan-2-ylsulfanyl)propanenitrile
CID 107771676
2-amino-2-cyclopropyl-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 63905977

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile?
The IUPAC name of 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile (CID 63905719) is 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile.
What is the SMILES notation for 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile?
The canonical SMILES for 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile is N#CC(N)(CSc1ccccc1Br)C1CC1.
What is the InChIKey of 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile?
The InChIKey is YHUIXOACWUPJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c13-10-3-1-2-4-11(10)16-8-12(15,7-14)9-5-6-9/h1-4,9H,5-6,8,15H2.
What are the key properties of 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile?
2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile has a molecular weight of 297.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-bromophenyl)sulfanyl-2-cyclopropylpropanenitrile is sourced from PubChem (CID 63905719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).