2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide

C12H16BrN3OS — CID 114902916

IUPAC2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide
SMILESCC(Nc1cc(Br)ccc1C(N)=S)C(=O)N(C)C
InChIInChI=1S/C12H16BrN3OS/c1-7(12(17)16(2)3)15-10-6-8(13)4-5-9(10)11(14)18/h4-7,15H,1-3H3,(H2,14,18)
InChIKeyWBTVBWYJURSWLM-UHFFFAOYSA-N
MW330.25 g/mol
LogP1.97
Rot. Bonds4

About 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide

2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide (PubChem CID 114902916) has the molecular formula C12H16BrN3OS and a molecular weight of 330.25 g/mol. Its IUPAC name is 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide
PubChem CID114902916
Molecular FormulaC12H16BrN3OS
Molecular Weight330.25 g/mol
Exact Mass329.02
IUPAC Name2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide
SMILESCC(Nc1cc(Br)ccc1C(N)=S)C(=O)N(C)C
InChIInChI=1S/C12H16BrN3OS/c1-7(12(17)16(2)3)15-10-6-8(13)4-5-9(10)11(14)18/h4-7,15H,1-3H3,(H2,14,18)
InChIKeyWBTVBWYJURSWLM-UHFFFAOYSA-N
XLogP1.97
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioyl-2-fluoroanilino)-N,N-dimethylpropanamide
CID 54950945
2-[4-carbamothioyl-3-(trifluoromethyl)anilino]-N,N-dimethylpropanamide
CID 61467852
3-(5-bromo-2-carbamothioylanilino)-3-methylbutanamide
CID 114142934
4-bromo-2-(1-morpholin-4-ylpropan-2-ylamino)benzenecarbothioamide
CID 114902945
N-(5-bromo-2-carbamothioylphenyl)-2-cyclopropylpropanamide
CID 114002601
N-(5-bromo-2-carbamothioylphenyl)cyclopropanecarboxamide
CID 107798666
4-bromo-2-[[(1R)-1-phenylethyl]amino]benzamide
CID 125464660
3-(5-bromo-2-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 114903494
N-(4-bromo-2-carbamothioylphenyl)-2-methylpropanamide
CID 82703957
N-(5-bromo-2-carbamothioylphenyl)-2-methoxy-2-methylpropanamide
CID 107798759
N-(5-bromo-2-carbamothioylphenyl)-2-methylsulfanylbenzamide
CID 107798777
5-bromo-N-(5-bromo-2-carbamothioylphenyl)-2-hydroxybenzamide
CID 107798660

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide?
The IUPAC name of 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide (CID 114902916) is 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide.
What is the SMILES notation for 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide?
The canonical SMILES for 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide is CC(Nc1cc(Br)ccc1C(N)=S)C(=O)N(C)C.
What is the InChIKey of 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide?
The InChIKey is WBTVBWYJURSWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3OS/c1-7(12(17)16(2)3)15-10-6-8(13)4-5-9(10)11(14)18/h4-7,15H,1-3H3,(H2,14,18).
What are the key properties of 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide?
2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide has a molecular weight of 330.25 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-carbamothioylanilino)-N,N-dimethylpropanamide is sourced from PubChem (CID 114902916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).