methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate

C9H9BrN4O3S — CID 135650580

IUPACmethyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N\N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H9BrN4O3S/c1-18-9(11)13-12-4-5-2-6(14(16)17)3-7(10)8(5)15/h2-4,15H,1H3,(H2,11,13)/b12-4+
InChIKeyYKDSRAQNJIPRJT-UUILKARUSA-N
MW333.17 g/mol
LogP2.07
Rot. Bonds3

About methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate

methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate (PubChem CID 135650580) has the molecular formula C9H9BrN4O3S and a molecular weight of 333.17 g/mol. Its IUPAC name is methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
PubChem CID135650580
Molecular FormulaC9H9BrN4O3S
Molecular Weight333.17 g/mol
Exact Mass331.96
IUPAC Namemethyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate
SMILESCS/C(N)=N\N=C\c1cc([N+](=O)[O-])cc(Br)c1O
InChIInChI=1S/C9H9BrN4O3S/c1-18-9(11)13-12-4-5-2-6(14(16)17)3-7(10)8(5)15/h2-4,15H,1H3,(H2,11,13)/b12-4+
InChIKeyYKDSRAQNJIPRJT-UUILKARUSA-N
XLogP2.07
TPSA114.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-allyl-3-[[(E)-(3-bromo-6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isothiourea
CID 135635749
methyl (2E)-2-(3-bromo-2-hydroxy-5-nitrobenzylidene)hydrazinecarboxylate
CID 135517062
2-Bromo-6-[(3-ethynylphenyl)iminomethyl]-4-nitrophenol
CID 335185
2-Bromo-6-[(E)-[(2-methyl-3-nitrophenyl)imino]methyl]-4-nitrophenol
CID 4021458
2-bromo-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 139061463
Phenol, 2-bromo-4-nitro-6-[[[4-(2-phenyldiazenyl)phenyl]imino]methyl]-
CID 2852392
6-[(1E)-2-(4-fluorophenyl)-2-azavinyl]-2-bromo-4-nitrophenol
CID 4534647
2-Bromo-6-[(4-fluoro-3-methylphenyl)iminomethyl]-4-nitrophenol
CID 137043347
2-Bromo-6-[(2-fluorophenyl)iminomethyl]-4-nitrophenol
CID 137076477
2-Bromo-6-[(2,4-difluorophenyl)iminomethyl]-4-nitrophenol
CID 137076529
2-Bromo-6-[(3-fluorophenyl)iminomethyl]-4-nitrophenol
CID 137076590
2-bromo-6-[(Z)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-4-nitrophenol
CID 137174174

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate (CID 135650580) is methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate is CS/C(N)=N\N=C\c1cc([N+](=O)[O-])cc(Br)c1O.
What is the InChIKey of methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate?
The InChIKey is YKDSRAQNJIPRJT-UUILKARUSA-N. The full InChI is InChI=1S/C9H9BrN4O3S/c1-18-9(11)13-12-4-5-2-6(14(16)17)3-7(10)8(5)15/h2-4,15H,1H3,(H2,11,13)/b12-4+.
What are the key properties of methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate?
methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate has a molecular weight of 333.17 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 135650580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).