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

C17H16BrN3O5S — CID 17353287

IUPAC5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O5S/c1-3-26-15-7-4-10(18)8-12(15)16(22)20-17(27)19-13-6-5-11(25-2)9-14(13)21(23)24/h4-9H,3H2,1-2H3,(H2,19,20,22,27)
InChIKeyBTQJNWBUHMGQGY-UHFFFAOYSA-N
MW454.30 g/mol
LogP3.89
Rot. Bonds6

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

5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17353287) has the molecular formula C17H16BrN3O5S and a molecular weight of 454.30 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
PubChem CID17353287
Molecular FormulaC17H16BrN3O5S
Molecular Weight454.30 g/mol
Exact Mass453.00
IUPAC Name5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C17H16BrN3O5S/c1-3-26-15-7-4-10(18)8-12(15)16(22)20-17(27)19-13-6-5-11(25-2)9-14(13)21(23)24/h4-9H,3H2,1-2H3,(H2,19,20,22,27)
InChIKeyBTQJNWBUHMGQGY-UHFFFAOYSA-N
XLogP3.89
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.30
LogP ≤ 53.89
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

3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
CID 17353172
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
3-(4-bromophenyl)-N-[(4-ethoxy-2-nitrophenyl)carbamothioyl]prop-2-enamide
CID 3291955
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
5-bromo-2-ethoxy-N-[[4-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17097836
5-bromo-N-[(2-methyl-5-nitrophenyl)carbamothioyl]-2-propoxybenzamide
CID 17351983
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296
1-(3,5-dimethoxyphenyl)-3-(4-ethoxy-2-nitrophenyl)thiourea
CID 17299742
5-bromo-2-chloro-N-[(4-chloro-2-nitrophenyl)carbamothioyl]benzamide
CID 3348491
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide (CID 17353287) is 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(OC)cc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is BTQJNWBUHMGQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O5S/c1-3-26-15-7-4-10(18)8-12(15)16(22)20-17(27)19-13-6-5-11(25-2)9-14(13)21(23)24/h4-9H,3H2,1-2H3,(H2,19,20,22,27).
What are the key properties of 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 454.30 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17353287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).