3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

C17H16N4O5S — CID 4629752

IUPAC3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C17H16N4O5S/c1-9-4-10(2)15(11(3)5-9)18-17(27)19-16(22)12-6-13(20(23)24)8-14(7-12)21(25)26/h4-8H,1-3H3,(H2,18,19,22,27)
InChIKeyFEDDGMOQVODCBB-UHFFFAOYSA-N
MW388.41 g/mol
LogP3.56
Rot. Bonds4

About 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (PubChem CID 4629752) has the molecular formula C17H16N4O5S and a molecular weight of 388.41 g/mol. Its IUPAC name is 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
PubChem CID4629752
Molecular FormulaC17H16N4O5S
Molecular Weight388.41 g/mol
Exact Mass388.08
IUPAC Name3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1
InChIInChI=1S/C17H16N4O5S/c1-9-4-10(2)15(11(3)5-9)18-17(27)19-16(22)12-6-13(20(23)24)8-14(7-12)21(25)26/h4-8H,1-3H3,(H2,18,19,22,27)
InChIKeyFEDDGMOQVODCBB-UHFFFAOYSA-N
XLogP3.56
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]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

2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 924125
(2,6-dimethyl-4-nitrophenyl)thiourea
CID 169356550
4-morpholin-4-yl-3-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778841
2-morpholin-4-yl-5-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 22778849
N-[(2,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3382172
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290462
N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide
CID 139214285
(3,5-dinitrobenzoyl)carbamodithioic acid
CID 51059464
N-[(3,4-dichlorophenyl)carbamothioyl]-3,5-dinitrobenzamide
CID 3337452
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 4629597
N-acetyl-3,5-dinitrobenzamide
CID 142668942

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (CID 4629752) is 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is Cc1cc(C)c(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1.
What is the InChIKey of 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The InChIKey is FEDDGMOQVODCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S/c1-9-4-10(2)15(11(3)5-9)18-17(27)19-16(22)12-6-13(20(23)24)8-14(7-12)21(25)26/h4-8H,1-3H3,(H2,18,19,22,27).
What are the key properties of 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide has a molecular weight of 388.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4629752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).