3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide

C12H16BrN3OS — CID 114142934

IUPAC3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C12H16BrN3OS/c1-12(2,6-10(14)17)16-9-5-7(13)3-4-8(9)11(15)18/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyIXTUCZOUVWNVCF-UHFFFAOYSA-N
MW330.25 g/mol
LogP2.15
Rot. Bonds5

About 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide

3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide (PubChem CID 114142934) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
PubChem CID114142934
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cc(Br)ccc1C(N)=S
InChIInChI=1S/C12H16BrN3OS/c1-12(2,6-10(14)17)16-9-5-7(13)3-4-8(9)11(15)18/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,18)
InChIKeyIXTUCZOUVWNVCF-UHFFFAOYSA-N
XLogP2.15
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 52.15
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

3-(3-bromo-4-carbamothioyl-2-fluoroanilino)-3-methylbutanamide
CID 106096810
3-[5-bromo-2-(trifluoromethyl)anilino]-3-methylbutanamide
CID 106097201
3-(4-bromo-2-nitroanilino)-3-methylbutanamide
CID 114142968
4-amino-2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]benzamide
CID 106095687
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
CID 107798759
3-(5-bromo-2-carbamoylanilino)-2,2,3-trimethylbutanoic acid
CID 114901066
4-bromo-2-[(2-methyl-2-methylsulfonylpropyl)amino]benzenecarbothioamide
CID 114903357
2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide
CID 114902916
N-(5-bromo-2-carbamothioylphenyl)-2-(4-methylphenyl)acetamide
CID 107798636
4-bromo-2-[2-(methylsulfamoyl)ethylamino]benzenecarbothioamide
CID 106339245
N-(5-bromo-2-carbamothioylphenyl)-3-cyclohexylpropanamide
CID 107798584
3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide?
The IUPAC name of 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide (CID 114142934) is 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide?
The canonical SMILES for 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1cc(Br)ccc1C(N)=S.
What is the InChIKey of 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide?
The InChIKey is IXTUCZOUVWNVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-12(2,6-10(14)17)16-9-5-7(13)3-4-8(9)11(15)18/h3-5,16H,6H2,1-2H3,(H2,14,17)(H2,15,18).
What are the key properties of 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide?
3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide has a molecular weight of 330.25 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide is sourced from PubChem (CID 114142934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).