[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea

C8H7BrN4O3S — CID 135684219

IUPAC[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7BrN4O3S/c9-5-1-4(3-11-12-8(10)17)7(14)6(2-5)13(15)16/h1-3,14H,(H3,10,12,17)/b11-3+
InChIKeySCEPZNMDYSCHJG-QDEBKDIKSA-N
MW319.14 g/mol
LogP1.23
Rot. Bonds3

About [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea

[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea (PubChem CID 135684219) has the molecular formula C8H7BrN4O3S and a molecular weight of 319.14 g/mol. Its IUPAC name is [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
PubChem CID135684219
Molecular FormulaC8H7BrN4O3S
Molecular Weight319.14 g/mol
Exact Mass317.94
IUPAC Name[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O
InChIInChI=1S/C8H7BrN4O3S/c9-5-1-4(3-11-12-8(10)17)7(14)6(2-5)13(15)16/h1-3,14H,(H3,10,12,17)/b11-3+
InChIKeySCEPZNMDYSCHJG-QDEBKDIKSA-N
XLogP1.23
TPSA113.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530
1-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-nitroguanidine
CID 135921231
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
CID 5219276
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135604353
2-bromo-N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135579521
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-chlorobenzamide
CID 135643467
5-bromo-N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-hydroxybenzamide
CID 136863460
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-4-tert-butylbenzamide
CID 135768355
N-[(Z)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-nitrophenyl)acetamide
CID 136844889
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 135614429
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4163851
N-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]pyridine-3-carboxamide
CID 3503714

Frequently Asked Questions

What is the IUPAC name of [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea (CID 135684219) is [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea is NC(=S)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O.
What is the InChIKey of [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is SCEPZNMDYSCHJG-QDEBKDIKSA-N. The full InChI is InChI=1S/C8H7BrN4O3S/c9-5-1-4(3-11-12-8(10)17)7(14)6(2-5)13(15)16/h1-3,14H,(H3,10,12,17)/b11-3+.
What are the key properties of [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 319.14 g/mol, XLogP of 1.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 135684219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).