2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

C17H17N3O3S — CID 924125

IUPAC2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H17N3O3S/c1-10-8-11(2)15(12(3)9-10)18-17(24)19-16(21)13-6-4-5-7-14(13)20(22)23/h4-9H,1-3H3,(H2,18,19,21,24)
InChIKeySZNDWHLBCQDCEM-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.65
Rot. Bonds3

About 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide

2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (PubChem CID 924125) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
PubChem CID924125
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
SMILESCc1cc(C)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C17H17N3O3S/c1-10-8-11(2)15(12(3)9-10)18-17(24)19-16(21)13-6-4-5-7-14(13)20(22)23/h4-9H,1-3H3,(H2,18,19,21,24)
InChIKeySZNDWHLBCQDCEM-UHFFFAOYSA-N
XLogP3.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-nitro-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

4-methyl-3-[(2-nitrobenzoyl)carbamothioylamino]benzoate
CID 2294131
2-nitro-N-[[(2-nitrobenzoyl)carbamothioylamino]carbamothioyl]benzamide
CID 11981700
N-[(2-bromophenyl)carbamothioyl]-2-nitrobenzamide
CID 2207930
3,5-dinitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4629752
N-[[3-[(3-methylphenyl)carbamoyl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 26164901
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-nitrobenzamide
CID 4925398
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 23855649
2-[(2-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 4946023
N-[(2-ethoxyphenyl)carbamothioyl]-2-nitrobenzamide
CID 898993
N-[(2-butan-2-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 2940125
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
2-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2896491

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide (CID 924125) is 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is Cc1cc(C)c(NC(=S)NC(=O)c2ccccc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
The InChIKey is SZNDWHLBCQDCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-10-8-11(2)15(12(3)9-10)18-17(24)19-16(21)13-6-4-5-7-14(13)20(22)23/h4-9H,1-3H3,(H2,18,19,21,24).
What are the key properties of 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide?
2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide has a molecular weight of 343.41 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 924125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).