5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide

C16H14BrN3O4S — CID 22778038

IUPAC5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrN3O4S/c1-9-6-10(17)7-13(14(9)24-2)15(21)19-16(25)18-11-4-3-5-12(8-11)20(22)23/h3-8H,1-2H3,(H2,18,19,21,25)
InChIKeyQIVSIORMVOPGOF-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.80
Rot. Bonds4

About 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide

5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 22778038) has the molecular formula C16H14BrN3O4S and a molecular weight of 424.28 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
PubChem CID22778038
Molecular FormulaC16H14BrN3O4S
Molecular Weight424.28 g/mol
Exact Mass422.99
IUPAC Name5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H14BrN3O4S/c1-9-6-10(17)7-13(14(9)24-2)15(21)19-16(25)18-11-4-3-5-12(8-11)20(22)23/h3-8H,1-2H3,(H2,18,19,21,25)
InChIKeyQIVSIORMVOPGOF-UHFFFAOYSA-N
XLogP3.80
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.80
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

5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
2,3-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 90205312
2,4-dimethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 960977
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 17113848
5-bromo-N-(3-bromophenyl)-2-methoxy-3-methylbenzamide
CID 3979736
3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 17316980
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
N-[4-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17317180
5-bromo-N-(3-chlorophenyl)-2-methoxy-3-methylbenzamide
CID 3353174
5-bromo-2-methoxy-3-methyl-N-[3-[(2-methylbenzoyl)amino]phenyl]benzamide
CID 3950855

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide (CID 22778038) is 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is QIVSIORMVOPGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4S/c1-9-6-10(17)7-13(14(9)24-2)15(21)19-16(25)18-11-4-3-5-12(8-11)20(22)23/h3-8H,1-2H3,(H2,18,19,21,25).
What are the key properties of 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide?
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 424.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 22778038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).