4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide

C13H11N3O3S2 — CID 4925364

IUPAC4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O3S2/c17-12(9-3-5-10(6-4-9)16(18)19)15-13(20)14-8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15,17,20)
InChIKeyQKPRFFDSVFPXRU-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.46
Rot. Bonds4

About 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide

4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide (PubChem CID 4925364) has the molecular formula C13H11N3O3S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
PubChem CID4925364
Molecular FormulaC13H11N3O3S2
Molecular Weight321.38 g/mol
Exact Mass321.02
IUPAC Name4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
SMILESO=C(NC(=S)NCc1cccs1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H11N3O3S2/c17-12(9-3-5-10(6-4-9)16(18)19)15-13(20)14-8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15,17,20)
InChIKeyQKPRFFDSVFPXRU-UHFFFAOYSA-N
XLogP2.46
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-nitro-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
4-propan-2-yloxy-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 4952306
3-bromo-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 54791822
2-chloro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 4925309
N-(heptylcarbamothioyl)-4-nitrobenzamide
CID 3480658
5-(4-nitrophenyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide
CID 71824185
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
ethyl N-(thiophen-2-ylmethylcarbamothioyl)carbamate
CID 2824600
4-nitro-N-[2-(thiophen-2-ylmethyl)pyrazol-3-yl]benzamide
CID 8911576
4-nitro-N-[(E)-1-[4-[(2-thiophen-2-ylacetyl)amino]phenyl]ethylideneamino]benzamide
CID 171487053
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide?
The IUPAC name of 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide (CID 4925364) is 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide.
What is the SMILES notation for 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide?
The canonical SMILES for 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide is O=C(NC(=S)NCc1cccs1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide?
The InChIKey is QKPRFFDSVFPXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S2/c17-12(9-3-5-10(6-4-9)16(18)19)15-13(20)14-8-11-2-1-7-21-11/h1-7H,8H2,(H2,14,15,17,20).
What are the key properties of 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide?
4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide has a molecular weight of 321.38 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide is sourced from PubChem (CID 4925364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).