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

C16H14BrN3O5S — CID 17353172

IUPAC5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14BrN3O5S/c1-2-25-14-6-3-9(17)7-11(14)15(22)19-16(26)18-12-8-10(20(23)24)4-5-13(12)21/h3-8,21H,2H2,1H3,(H2,18,19,22,26)
InChIKeyGDOMGORNQRBCQX-UHFFFAOYSA-N
MW440.28 g/mol
LogP3.59
Rot. Bonds5

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

5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17353172) has the molecular formula C16H14BrN3O5S and a molecular weight of 440.28 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
PubChem CID17353172
Molecular FormulaC16H14BrN3O5S
Molecular Weight440.28 g/mol
Exact Mass438.98
IUPAC Name5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide
SMILESCCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H14BrN3O5S/c1-2-25-14-6-3-9(17)7-11(14)15(22)19-16(26)18-12-8-10(20(23)24)4-5-13(12)21/h3-8,21H,2H2,1H3,(H2,18,19,22,26)
InChIKeyGDOMGORNQRBCQX-UHFFFAOYSA-N
XLogP3.59
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.28
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[(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-ethoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 17353287
5-bromo-2-methoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2898800
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17350986
5-bromo-2-(3-methylbutoxy)-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 17350992
5-bromo-2-ethoxy-N-[[2-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17354160
5-bromo-2-ethoxy-N-[[2-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17353296
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
5-bromo-2-ethoxy-N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 17074427
5-bromo-N-(2-hydroxy-4-nitrophenyl)-2-methoxybenzamide
CID 4982416
ethyl 4-[(2-hydroxy-5-nitrophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 3510343

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide (CID 17353172) is 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide is CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is GDOMGORNQRBCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O5S/c1-2-25-14-6-3-9(17)7-11(14)15(22)19-16(26)18-12-8-10(20(23)24)4-5-13(12)21/h3-8,21H,2H2,1H3,(H2,18,19,22,26).
What are the key properties of 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide?
5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 440.28 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17353172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).