N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide

C14H9Br2N3O4S — CID 5153728

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9Br2N3O4S/c15-10-5-8(6-11(16)12(10)20)17-14(24)18-13(21)7-1-3-9(4-2-7)19(22)23/h1-6,20H,(H2,17,18,21,24)
InChIKeyQBYXHBVDUSGYOS-UHFFFAOYSA-N
MW475.12 g/mol
LogP3.95
Rot. Bonds3

About N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide

N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide (PubChem CID 5153728) has the molecular formula C14H9Br2N3O4S and a molecular weight of 475.12 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
PubChem CID5153728
Molecular FormulaC14H9Br2N3O4S
Molecular Weight475.12 g/mol
Exact Mass472.87
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
SMILESO=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H9Br2N3O4S/c15-10-5-8(6-11(16)12(10)20)17-14(24)18-13(21)7-1-3-9(4-2-7)19(22)23/h1-6,20H,(H2,17,18,21,24)
InChIKeyQBYXHBVDUSGYOS-UHFFFAOYSA-N
XLogP3.95
TPSA104.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.12
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
N-[(2-bromo-4-nitrophenyl)carbamothioyl]-4-fluorobenzamide
CID 4945834
N-[(2-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 932726
N-[[(4-hydroxybenzoyl)amino]carbamothioyl]-4-nitrobenzamide
CID 5089043
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17114635
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
CID 139669943
N-[(3-bromo-4-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 91674602
3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2897427
N-butan-2-yl-4-[(4-nitrobenzoyl)carbamothioylamino]benzamide
CID 17201421

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide (CID 5153728) is N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide is O=C(NC(=S)Nc1cc(Br)c(O)c(Br)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide?
The InChIKey is QBYXHBVDUSGYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Br2N3O4S/c15-10-5-8(6-11(16)12(10)20)17-14(24)18-13(21)7-1-3-9(4-2-7)19(22)23/h1-6,20H,(H2,17,18,21,24).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide?
N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide has a molecular weight of 475.12 g/mol, XLogP of 3.95, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide is sourced from PubChem (CID 5153728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).