N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide

C16H15N3O3S — CID 4023124

IUPACN-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H15N3O3S/c1-10-5-3-8-14(11(10)2)17-16(23)18-15(20)12-6-4-7-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyLMDDYZYQAPUIKO-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.34
Rot. Bonds3

About N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide

N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide (PubChem CID 4023124) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
PubChem CID4023124
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
SMILESCc1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H15N3O3S/c1-10-5-3-8-14(11(10)2)17-16(23)18-15(20)12-6-4-7-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyLMDDYZYQAPUIKO-UHFFFAOYSA-N
XLogP3.34
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.34
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'}

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Related Compounds

N-[(2-fluorophenyl)carbamothioyl]-3-nitrobenzamide
CID 880113
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 3379154
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
3-nitro-N-[(2-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17098235
methyl 4-[(2,3-dimethylphenyl)carbamothioylcarbamoyl]benzoate
CID 17178529
N-[[2-methyl-3-(propanoylamino)phenyl]carbamothioyl]-4-nitrobenzamide
CID 46760834

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide (CID 4023124) is N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide is Cc1cccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is LMDDYZYQAPUIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-5-3-8-14(11(10)2)17-16(23)18-15(20)12-6-4-7-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23).
What are the key properties of N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide?
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 329.38 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 4023124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).