2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide

C16H15N3O3S — CID 90205312

IUPAC2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H15N3O3S/c1-10-5-3-8-14(11(10)2)15(20)18-16(23)17-12-6-4-7-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyZIDHVGHINDZEFK-UHFFFAOYSA-N
MW329.38 g/mol
LogP3.34
Rot. Bonds3

About 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide

2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 90205312) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
PubChem CID90205312
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Name2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCc1cccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H15N3O3S/c1-10-5-3-8-14(11(10)2)15(20)18-16(23)17-12-6-4-7-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23)
InChIKeyZIDHVGHINDZEFK-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

2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
N-[(2,3-dimethylphenyl)carbamothioyl]-3-nitrobenzamide
CID 4023124
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
6-hydroxy-5-methyl-N-[(3-nitrophenyl)carbamothioyl]naphthalene-2-carboxamide
CID 59937378
2,3-dimethyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 30951453
3-[(3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 4504875
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide (CID 90205312) is 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide is Cc1cccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is ZIDHVGHINDZEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-10-5-3-8-14(11(10)2)15(20)18-16(23)17-12-6-4-7-13(9-12)19(21)22/h3-9H,1-2H3,(H2,17,18,20,23).
What are the key properties of 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide 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 2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 90205312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).