3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide

C16H13Br2N3O5S — CID 17316980

IUPAC3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Br2N3O5S/c1-25-13-4-3-9(7-12(13)21(23)24)19-16(27)20-15(22)10-5-8(17)6-11(18)14(10)26-2/h3-7H,1-2H3,(H2,19,20,22,27)
InChIKeyPQHMEYTXCVVONQ-UHFFFAOYSA-N
MW519.17 g/mol
LogP4.26
Rot. Bonds5

About 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide

3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 17316980) has the molecular formula C16H13Br2N3O5S and a molecular weight of 519.17 g/mol. Its IUPAC name is 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
PubChem CID17316980
Molecular FormulaC16H13Br2N3O5S
Molecular Weight519.17 g/mol
Exact Mass516.89
IUPAC Name3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Br2N3O5S/c1-25-13-4-3-9(7-12(13)21(23)24)19-16(27)20-15(22)10-5-8(17)6-11(18)14(10)26-2/h3-7H,1-2H3,(H2,19,20,22,27)
InChIKeyPQHMEYTXCVVONQ-UHFFFAOYSA-N
XLogP4.26
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.17
LogP ≤ 54.26
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

3,5-dichloro-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 22779169
4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 19205272
3,5-dibromo-2-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 17341082
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
5-bromo-2-methoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 2994913
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
5-bromo-N-[(4-methyl-3-nitrophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051240
3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962
3,5-dibromo-N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-2-methoxybenzamide
CID 21171924
3,5-dibromo-N-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-2-methoxybenzamide
CID 17314585

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide (CID 17316980) is 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide is COc1ccc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)cc1[N+](=O)[O-].
What is the InChIKey of 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is PQHMEYTXCVVONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2N3O5S/c1-25-13-4-3-9(7-12(13)21(23)24)19-16(27)20-15(22)10-5-8(17)6-11(18)14(10)26-2/h3-7H,1-2H3,(H2,19,20,22,27).
What are the key properties of 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide?
3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 519.17 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17316980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).