2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide

C11H14BrN3O2S — CID 79533451

IUPAC2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1cc(Br)ccc1N
InChIInChI=1S/C11H14BrN3O2S/c1-6(10(16)15-11(17)14-2)18-9-5-7(12)3-4-8(9)13/h3-6H,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyUULYPUJMAVQELQ-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.97
Rot. Bonds3

About 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide

2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide (PubChem CID 79533451) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
PubChem CID79533451
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)C(C)Sc1cc(Br)ccc1N
InChIInChI=1S/C11H14BrN3O2S/c1-6(10(16)15-11(17)14-2)18-9-5-7(12)3-4-8(9)13/h3-6H,13H2,1-2H3,(H2,14,15,16,17)
InChIKeyUULYPUJMAVQELQ-UHFFFAOYSA-N
XLogP1.97
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-2-fluorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 43303759
2-(2-amino-3-methylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 79147156
2-(2-amino-5-bromophenyl)sulfanyl-N,N-diethylpropanamide
CID 79533528
(2R)-2-(2,5-dimethylphenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 7458289
(2S)-2-(3-chlorophenyl)sulfanyl-N-(methylcarbamoyl)propanamide
CID 95318510
2-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]sulfanylbenzoic acid
CID 45282097
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 17493031
(2R)-N-(methylcarbamoyl)-2-(2,4,6-trimethylphenyl)sulfanylpropanamide
CID 7799494
2-(2,5-dibromoanilino)-N-(methylcarbamoyl)propanamide
CID 54955172
N-(methylcarbamoyl)-2-(3-methylphenyl)sulfanylpropanamide
CID 47449275
2-(4-bromo-2-chlorophenoxy)-N-(methylcarbamoyl)propanamide
CID 16528137
(2S)-2-(4-bromo-2-chlorophenoxy)-N-(methylcarbamoyl)propanamide
CID 7382474

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The IUPAC name of 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide (CID 79533451) is 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)C(C)Sc1cc(Br)ccc1N.
What is the InChIKey of 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
The InChIKey is UULYPUJMAVQELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-6(10(16)15-11(17)14-2)18-9-5-7(12)3-4-8(9)13/h3-6H,13H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide?
2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide has a molecular weight of 332.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromophenyl)sulfanyl-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 79533451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).