2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide

C11H13BrN2O2S — CID 4820982

IUPAC2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2S/c1-7(10(15)14-11(16)13-2)17-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyBSIINEYQCTWIAK-UHFFFAOYSA-N
MW317.21 g/mol
LogP2.39
Rot. Bonds3

About 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide

2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 4820982) has the molecular formula C11H13BrN2O2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID4820982
Molecular FormulaC11H13BrN2O2S
Molecular Weight317.21 g/mol
Exact Mass315.99
IUPAC Name2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1ccc(Br)cc1
InChIInChI=1S/C11H13BrN2O2S/c1-7(10(15)14-11(16)13-2)17-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyBSIINEYQCTWIAK-UHFFFAOYSA-N
XLogP2.39
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide (CID 4820982) is 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is BSIINEYQCTWIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2S/c1-7(10(15)14-11(16)13-2)17-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
2-(4-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 317.21 g/mol, XLogP of 2.39, 3 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-(methylcarbamoyl)propanamide is sourced from PubChem (CID 4820982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).