N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide

C16H15N3O4S — CID 17100410

IUPACN-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4S/c1-10-5-3-4-6-12(10)15(20)18-16(24)17-11-7-8-14(23-2)13(9-11)19(21)22/h3-9H,1-2H3,(H2,17,18,20,24)
InChIKeyIXELNISHHBHYDT-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.04
Rot. Bonds4

About N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide

N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide (PubChem CID 17100410) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
PubChem CID17100410
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC NameN-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O4S/c1-10-5-3-4-6-12(10)15(20)18-16(24)17-11-7-8-14(23-2)13(9-11)19(21)22/h3-9H,1-2H3,(H2,17,18,20,24)
InChIKeyIXELNISHHBHYDT-UHFFFAOYSA-N
XLogP3.04
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.04
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'}

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Related Compounds

methyl 2-[(4-methoxy-3-nitrophenyl)carbamoyl]benzoate
CID 108785557
3,5-dichloro-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 22779169
3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 17316980
2-ethoxy-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4926948
2-fluoro-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4950441
4-methoxy-N-[[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 4501583
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 19205272
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-methylbenzamide
CID 19165666
N-(4-methoxy-3-nitrophenyl)-2,4-dimethylbenzamide
CID 953258
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355898

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide (CID 17100410) is N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide is COc1ccc(NC(=S)NC(=O)c2ccccc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide?
The InChIKey is IXELNISHHBHYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-10-5-3-4-6-12(10)15(20)18-16(24)17-11-7-8-14(23-2)13(9-11)19(21)22/h3-9H,1-2H3,(H2,17,18,20,24).
What are the key properties of N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide?
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide has a molecular weight of 345.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 17100410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).