2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide

C12H15BrN2O2S — CID 24527832

IUPAC2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCC(C)C(Sc1ccccc1Br)C(=O)NC(N)=O
InChIInChI=1S/C12H15BrN2O2S/c1-7(2)10(11(16)15-12(14)17)18-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H3,14,15,16,17)
InChIKeyZLPBYBKTMMGJAS-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.76
Rot. Bonds4

About 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide

2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide (PubChem CID 24527832) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide
PubChem CID24527832
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCC(C)C(Sc1ccccc1Br)C(=O)NC(N)=O
InChIInChI=1S/C12H15BrN2O2S/c1-7(2)10(11(16)15-12(14)17)18-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H3,14,15,16,17)
InChIKeyZLPBYBKTMMGJAS-UHFFFAOYSA-N
XLogP2.76
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromophenyl)sulfanyl-3-methylbutanehydrazide
CID 63581762
(2S)-N-carbamoyl-2-(2,6-dichlorophenyl)sulfanyl-3-methylbutanamide
CID 7847857
N-carbamoyl-2-(2,4-difluorophenyl)sulfanyl-3-methylbutanamide
CID 47115223
2-(2-bromoanilino)-N-carbamoylpropanamide
CID 43083796
(2R)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888908
(2S)-N-carbamoyl-3-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)butanamide
CID 7888906
(2S)-N-carbamoyl-3-methyl-2-(2-methylquinazolin-4-yl)sulfanylbutanamide
CID 7144979
N-carbamoyl-3-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 51140589
N-carbamoyl-3-methyl-2-(2,3,5,6-tetramethylphenyl)sulfanylbutanamide
CID 42900284
(2R)-N-carbamoyl-3-methyl-2-(4-methylquinolin-2-yl)sulfanylbutanamide
CID 41328404
(2R)-N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 7908451
N-carbamoyl-3-methyl-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 16618645

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide (CID 24527832) is 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide is CC(C)C(Sc1ccccc1Br)C(=O)NC(N)=O.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide?
The InChIKey is ZLPBYBKTMMGJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-7(2)10(11(16)15-12(14)17)18-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H3,14,15,16,17).
What are the key properties of 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide?
2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide has a molecular weight of 331.24 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 24527832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).