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

C16H14BrN3O5S — CID 2898800

IUPAC5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C16H14BrN3O5S/c1-24-13-6-3-9(17)7-11(13)15(21)19-16(26)18-12-5-4-10(20(22)23)8-14(12)25-2/h3-8H,1-2H3,(H2,18,19,21,26)
InChIKeyNLEYGPXJTIJLAZ-UHFFFAOYSA-N
MW440.28 g/mol
LogP3.50
Rot. Bonds5

About 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide

5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2898800) has the molecular formula C16H14BrN3O5S and a molecular weight of 440.28 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
PubChem CID2898800
Molecular FormulaC16H14BrN3O5S
Molecular Weight440.28 g/mol
Exact Mass438.98
IUPAC Name5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C16H14BrN3O5S/c1-24-13-6-3-9(17)7-11(13)15(21)19-16(26)18-12-5-4-10(20(22)23)8-14(12)25-2/h3-8H,1-2H3,(H2,18,19,21,26)
InChIKeyNLEYGPXJTIJLAZ-UHFFFAOYSA-N
XLogP3.50
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2897203
5-bromo-N-(2-hydroxy-4-nitrophenyl)-2-methoxybenzamide
CID 4982416
1-(4-bromo-2-fluorophenyl)-3-(2-methoxy-4-nitrophenyl)thiourea
CID 17300978
5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 17353172
5-bromo-2-methoxy-N-[[(3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 17094668
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
CID 17351983
5-bromo-N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350998
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 17350992
4-bromo-N-(2-methoxy-4-nitrophenyl)benzamide
CID 5234028
5-bromo-N-[(2-bromophenyl)carbamothioyl]-2-methoxybenzamide
CID 17094507
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17350986
5-bromo-2-methoxy-N-(methylcarbamothioyl)benzamide
CID 17094573

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide (CID 2898800) is 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide is COc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is NLEYGPXJTIJLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5S/c1-24-13-6-3-9(17)7-11(13)15(21)19-16(26)18-12-5-4-10(20(22)23)8-14(12)25-2/h3-8H,1-2H3,(H2,18,19,21,26).
What are the key properties of 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 440.28 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2898800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).