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

C13H9Br2N3O4S2 — CID 19205272

IUPAC4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cc(Br)c(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9Br2N3O4S2/c1-22-9-3-2-6(4-8(9)18(20)21)16-13(23)17-12(19)10-5-7(14)11(15)24-10/h2-5H,1H3,(H2,16,17,19,23)
InChIKeyWLSNEWDONRVGJF-UHFFFAOYSA-N
MW495.17 g/mol
LogP4.32
Rot. Bonds4

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

4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 19205272) has the molecular formula C13H9Br2N3O4S2 and a molecular weight of 495.17 g/mol. Its IUPAC name is 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID19205272
Molecular FormulaC13H9Br2N3O4S2
Molecular Weight495.17 g/mol
Exact Mass492.84
IUPAC Name4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
SMILESCOc1ccc(NC(=S)NC(=O)c2cc(Br)c(Br)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H9Br2N3O4S2/c1-22-9-3-2-6(4-8(9)18(20)21)16-13(23)17-12(19)10-5-7(14)11(15)24-10/h2-5H,1H3,(H2,16,17,19,23)
InChIKeyWLSNEWDONRVGJF-UHFFFAOYSA-N
XLogP4.32
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.17
LogP ≤ 54.32
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-dibromo-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 17316980
4,5-dibromo-N-(3-bromo-4-methoxyphenyl)thiophene-2-carboxamide
CID 80536511
N-[(4-methoxy-3-nitrophenyl)carbamothioyl]-2-methylbenzamide
CID 17100410
3,5-dichloro-2-methoxy-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]benzamide
CID 22779169
N-(3-bromo-4-methoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 3533545
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
4,5-dibromo-N-(3-chloro-4-nitrophenyl)thiophene-2-carboxamide
CID 78924091
5-bromo-2-methoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 2994913
4,5-dibromo-N-(4-methoxy-2-nitrophenyl)thiophene-2-carboxamide
CID 19205153
N-[(3-acetylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139342
3-bromo-N-(4-methoxy-3-nitrophenyl)pyridine-2-carboxamide
CID 107519279
1-amino-N-(4-methoxy-3-nitrophenyl)cyclopropane-1-carboxamide
CID 113385263

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide (CID 19205272) is 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide is COc1ccc(NC(=S)NC(=O)c2cc(Br)c(Br)s2)cc1[N+](=O)[O-].
What is the InChIKey of 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is WLSNEWDONRVGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N3O4S2/c1-22-9-3-2-6(4-8(9)18(20)21)16-13(23)17-12(19)10-5-7(14)11(15)24-10/h2-5H,1H3,(H2,16,17,19,23).
What are the key properties of 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide?
4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 495.17 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[(4-methoxy-3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 19205272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).