2-(3-bromo-2-carbamothioylanilino)acetamide

C9H10BrN3OS — CID 114881763

IUPAC2-(3-bromo-2-carbamothioylanilino)acetamide
SMILESNC(=O)CNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C9H10BrN3OS/c10-5-2-1-3-6(8(5)9(12)15)13-4-7(11)14/h1-3,13H,4H2,(H2,11,14)(H2,12,15)
InChIKeyUJYXCGJIIDQBDX-UHFFFAOYSA-N
MW288.17 g/mol
LogP0.98
Rot. Bonds4

About 2-(3-bromo-2-carbamothioylanilino)acetamide

2-(3-bromo-2-carbamothioylanilino)acetamide (PubChem CID 114881763) has the molecular formula C9H10BrN3OS and a molecular weight of 288.17 g/mol. Its IUPAC name is 2-(3-bromo-2-carbamothioylanilino)acetamide.

Molecular Properties

Compound Name2-(3-bromo-2-carbamothioylanilino)acetamide
PubChem CID114881763
Molecular FormulaC9H10BrN3OS
Molecular Weight288.17 g/mol
Exact Mass286.97
IUPAC Name2-(3-bromo-2-carbamothioylanilino)acetamide
SMILESNC(=O)CNc1cccc(Br)c1C(N)=S
InChIInChI=1S/C9H10BrN3OS/c10-5-2-1-3-6(8(5)9(12)15)13-4-7(11)14/h1-3,13H,4H2,(H2,11,14)(H2,12,15)
InChIKeyUJYXCGJIIDQBDX-UHFFFAOYSA-N
XLogP0.98
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromo-2-carbamothioylanilino)-N-(2-methoxyethyl)acetamide
CID 114882671
2-bromo-6-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 114881909
ethyl 4-(3-bromo-2-carbamothioylanilino)butanoate
CID 114882477
2-bromo-6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 114882691
2-bromo-6-(2-methylsulfanylpropylamino)benzenecarbothioamide
CID 114882712
2-bromo-6-[(1-ethylcyclopropyl)methylamino]benzenecarbothioamide
CID 114100289
2-bromo-6-[(5-methylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 114882304
2-bromo-6-(2-methylprop-2-enylamino)benzoic acid
CID 114888497
2-bromo-6-[(2-chloro-6-methoxyphenyl)methylamino]benzenecarbothioamide
CID 103292612
ethyl 2-bromo-6-[(2-ethoxy-2-oxoethyl)amino]benzoate
CID 10592499
2-bromo-6-(2,3-dichloroanilino)benzenecarbothioamide
CID 114881922
2-(2-carbamothioyl-3-chloroanilino)-N,N-dimethylacetamide
CID 62502616

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-carbamothioylanilino)acetamide?
The IUPAC name of 2-(3-bromo-2-carbamothioylanilino)acetamide (CID 114881763) is 2-(3-bromo-2-carbamothioylanilino)acetamide.
What is the SMILES notation for 2-(3-bromo-2-carbamothioylanilino)acetamide?
The canonical SMILES for 2-(3-bromo-2-carbamothioylanilino)acetamide is NC(=O)CNc1cccc(Br)c1C(N)=S.
What is the InChIKey of 2-(3-bromo-2-carbamothioylanilino)acetamide?
The InChIKey is UJYXCGJIIDQBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3OS/c10-5-2-1-3-6(8(5)9(12)15)13-4-7(11)14/h1-3,13H,4H2,(H2,11,14)(H2,12,15).
What are the key properties of 2-(3-bromo-2-carbamothioylanilino)acetamide?
2-(3-bromo-2-carbamothioylanilino)acetamide has a molecular weight of 288.17 g/mol, XLogP of 0.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-carbamothioylanilino)acetamide is sourced from PubChem (CID 114881763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).