2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide

C13H17BrN2O2S — CID 8707507

IUPAC2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2S/c1-3-9(2)15-13(18)16-12(17)8-19-11-6-4-10(14)5-7-11/h4-7,9H,3,8H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1
InChIKeyHIKMEXQBXHGHEQ-VIFPVBQESA-N
MW345.26 g/mol
LogP3.17
Rot. Bonds5

About 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide

2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide (PubChem CID 8707507) has the molecular formula C13H17BrN2O2S and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
PubChem CID8707507
Molecular FormulaC13H17BrN2O2S
Molecular Weight345.26 g/mol
Exact Mass344.02
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)CSc1ccc(Br)cc1
InChIInChI=1S/C13H17BrN2O2S/c1-3-9(2)15-13(18)16-12(17)8-19-11-6-4-10(14)5-7-11/h4-7,9H,3,8H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1
InChIKeyHIKMEXQBXHGHEQ-VIFPVBQESA-N
XLogP3.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[(2S)-butan-2-yl]carbamoyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 7816591
2-(4-bromophenyl)sulfanyl-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 79031085
2-(4-bromophenyl)sulfanyl-N-(1-hydroxybutan-2-yl)acetamide
CID 43390377
N-[(2S)-butan-2-yl]-2-(4-chlorophenyl)sulfanylacetamide
CID 722549
N-butan-2-yl-2-(4-chlorophenyl)sulfanylacetamide
CID 3139102
methyl (2R,3R)-2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-3-methylpentanoate
CID 9290283
4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]sulfanylbenzoic acid
CID 43242280
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]butanoate
CID 113252749
2-(4-acetamidophenyl)sulfanyl-N-[(2S)-butan-2-yl]acetamide
CID 2124176
N-[(2S)-butan-2-yl]-2-pyridin-4-ylsulfanylacetamide
CID 94102095
2-(4-bromophenyl)sulfanyl-N-(2-methoxyethylcarbamoyl)acetamide
CID 7995383
2-(4-bromophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 1278156

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide (CID 8707507) is 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide is CC[C@H](C)NC(=O)NC(=O)CSc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide?
The InChIKey is HIKMEXQBXHGHEQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17BrN2O2S/c1-3-9(2)15-13(18)16-12(17)8-19-11-6-4-10(14)5-7-11/h4-7,9H,3,8H2,1-2H3,(H2,15,16,17,18)/t9-/m0/s1.
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide?
2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide has a molecular weight of 345.26 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[[(2S)-butan-2-yl]carbamoyl]acetamide is sourced from PubChem (CID 8707507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).