3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide

C13H11BrN2OS2 — CID 54791822

IUPAC3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCc1cccs1)c1cccc(Br)c1
InChIInChI=1S/C13H11BrN2OS2/c14-10-4-1-3-9(7-10)12(17)16-13(18)15-8-11-5-2-6-19-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyVVVYUTYRYBGFRU-UHFFFAOYSA-N
MW355.28 g/mol
LogP3.32
Rot. Bonds3

About 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide

3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide (PubChem CID 54791822) has the molecular formula C13H11BrN2OS2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
PubChem CID54791822
Molecular FormulaC13H11BrN2OS2
Molecular Weight355.28 g/mol
Exact Mass353.95
IUPAC Name3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCc1cccs1)c1cccc(Br)c1
InChIInChI=1S/C13H11BrN2OS2/c14-10-4-1-3-9(7-10)12(17)16-13(18)15-8-11-5-2-6-19-11/h1-7H,8H2,(H2,15,16,17,18)
InChIKeyVVVYUTYRYBGFRU-UHFFFAOYSA-N
XLogP3.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 892758
3-bromo-N-(propylcarbamothioyl)benzamide
CID 54791594
3-bromo-N-[(thiophene-2-carbonylamino)carbamothioyl]benzamide
CID 3324996
3-bromo-N-[(2-chlorophenyl)methylcarbamothioyl]benzamide
CID 54791604
4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 4925364
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419495
2-chloro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 4925309
4-propan-2-yloxy-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 4952306
ethyl N-(thiophen-2-ylmethylcarbamothioyl)carbamate
CID 2824600
3-(methylsulfinylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 46678082
3-bromo-N-[2-[[N-ethyl-N'-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111259168
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide (CID 54791822) is 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCc1cccs1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is VVVYUTYRYBGFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS2/c14-10-4-1-3-9(7-10)12(17)16-13(18)15-8-11-5-2-6-19-11/h1-7H,8H2,(H2,15,16,17,18).
What are the key properties of 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide?
3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 355.28 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 54791822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).