2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide

C16H13BrN2OS — CID 62803899

IUPAC2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide
SMILESCC(Sc1cccc(Br)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H13BrN2OS/c1-11(21-14-7-4-6-13(17)9-14)16(20)19-15-8-3-2-5-12(15)10-18/h2-9,11H,1H3,(H,19,20)
InChIKeyYJRPZACSIJOEFG-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.44
Rot. Bonds4

About 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide

2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide (PubChem CID 62803899) has the molecular formula C16H13BrN2OS and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide
PubChem CID62803899
Molecular FormulaC16H13BrN2OS
Molecular Weight361.26 g/mol
Exact Mass359.99
IUPAC Name2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide
SMILESCC(Sc1cccc(Br)c1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C16H13BrN2OS/c1-11(21-14-7-4-6-13(17)9-14)16(20)19-15-8-3-2-5-12(15)10-18/h2-9,11H,1H3,(H,19,20)
InChIKeyYJRPZACSIJOEFG-UHFFFAOYSA-N
XLogP4.44
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(2-cyanophenyl)-2-phenylsulfanylpropanamide
CID 2501567
N-(2-cyanophenyl)-2-methylsulfanylpropanamide
CID 47263046
(2S)-N-(2-cyanophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976632
2-(3-bromophenyl)sulfanylpropanehydrazide
CID 63579968
N-(2-cyanophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
CID 17434437
N-(2-cyanophenyl)-2-propylsulfanylpropanamide
CID 43188543
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663099
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46791832
(2S)-2-(1-tert-butyltetrazol-5-yl)sulfanyl-N-(2-cyanophenyl)propanamide
CID 9381473
(2R)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-cyanophenyl)propanamide
CID 8859071
(2R)-N-(2-cyanophenyl)-2-cyclohexylsulfanylpropanamide
CID 8705609
(2R)-N-(2-cyanophenyl)-2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7450263

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide?
The IUPAC name of 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide (CID 62803899) is 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide is CC(Sc1cccc(Br)c1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide?
The InChIKey is YJRPZACSIJOEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2OS/c1-11(21-14-7-4-6-13(17)9-14)16(20)19-15-8-3-2-5-12(15)10-18/h2-9,11H,1H3,(H,19,20).
What are the key properties of 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide?
2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide has a molecular weight of 361.26 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)sulfanyl-N-(2-cyanophenyl)propanamide is sourced from PubChem (CID 62803899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).