3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide

C16H14BrN3O4S — CID 3261815

IUPAC3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc1Br
InChIInChI=1S/C16H14BrN3O4S/c1-9-12(4-3-5-13(9)20(22)23)18-16(25)19-15(21)10-6-7-14(24-2)11(17)8-10/h3-8H,1-2H3,(H2,18,19,21,25)
InChIKeyQEZXRDWDBJNWRD-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.80
Rot. Bonds4

About 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide

3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 3261815) has the molecular formula C16H14BrN3O4S and a molecular weight of 424.28 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID3261815
Molecular FormulaC16H14BrN3O4S
Molecular Weight424.28 g/mol
Exact Mass422.99
IUPAC Name3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc1Br
InChIInChI=1S/C16H14BrN3O4S/c1-9-12(4-3-5-13(9)20(22)23)18-16(25)19-15(21)10-6-7-14(24-2)11(17)8-10/h3-8H,1-2H3,(H2,18,19,21,25)
InChIKeyQEZXRDWDBJNWRD-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

3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
3-iodo-4-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 5186267
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-(2-methyl-3-nitrophenyl)-4-propoxybenzamide
CID 17342695
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
5-bromo-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17051935
3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 3373236
3-bromo-N-[(2,3-dichlorophenyl)carbamothioyl]-4-methoxybenzamide
CID 1335778
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide (CID 3261815) is 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is COc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2C)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is QEZXRDWDBJNWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4S/c1-9-12(4-3-5-13(9)20(22)23)18-16(25)19-15(21)10-6-7-14(24-2)11(17)8-10/h3-8H,1-2H3,(H2,18,19,21,25).
What are the key properties of 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide?
3-bromo-4-methoxy-N-[(2-methyl-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 3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 3261815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).