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

C16H14BrN3O4S — CID 3373236

IUPAC3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H14BrN3O4S/c1-9-3-4-10(7-12(9)17)15(21)19-16(25)18-13-8-11(20(22)23)5-6-14(13)24-2/h3-8H,1-2H3,(H2,18,19,21,25)
InChIKeyPISZNGZPVBPUOQ-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.80
Rot. Bonds4

About 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide

3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide (PubChem CID 3373236) has the molecular formula C16H14BrN3O4S and a molecular weight of 424.28 g/mol. Its IUPAC name is 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
PubChem CID3373236
Molecular FormulaC16H14BrN3O4S
Molecular Weight424.28 g/mol
Exact Mass422.99
IUPAC Name3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C16H14BrN3O4S/c1-9-3-4-10(7-12(9)17)15(21)19-16(25)18-13-8-11(20(22)23)5-6-14(13)24-2/h3-8H,1-2H3,(H2,18,19,21,25)
InChIKeyPISZNGZPVBPUOQ-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-bromo-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 1013418
3-bromo-4-butoxy-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]benzamide
CID 4956014
3-bromo-4-tert-butyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 5120244
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
3-fluoro-N-(2-methoxy-5-nitrophenyl)-4-methylbenzamide
CID 46615926
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-4-methoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 3258660
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
1-(4-bromo-2-chlorophenyl)-3-(2-methoxy-5-nitrophenyl)thiourea
CID 2204576
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780703
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-methoxybenzamide
CID 22775551

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide (CID 3373236) is 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide?
The InChIKey is PISZNGZPVBPUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O4S/c1-9-3-4-10(7-12(9)17)15(21)19-16(25)18-13-8-11(20(22)23)5-6-14(13)24-2/h3-8H,1-2H3,(H2,18,19,21,25).
What are the key properties of 3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide?
3-bromo-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide 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-N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 3373236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).