1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea

C15H14N4O4S — CID 135552116

IUPAC1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(/C=N\NC(=S)Nc2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H14N4O4S/c1-23-13-8-10(7-12(14(13)20)19(21)22)9-16-18-15(24)17-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,17,18,24)/b16-9-
InChIKeyLRBSZUUNXBIEOX-SXGWCWSVSA-N
MW346.37 g/mol
LogP2.63
Rot. Bonds5

About 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea

1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea (PubChem CID 135552116) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
PubChem CID135552116
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc(/C=N\NC(=S)Nc2ccccc2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C15H14N4O4S/c1-23-13-8-10(7-12(14(13)20)19(21)22)9-16-18-15(24)17-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,17,18,24)/b16-9-
InChIKeyLRBSZUUNXBIEOX-SXGWCWSVSA-N
XLogP2.63
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.37
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135667293
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-prop-2-enylthiourea
CID 135704553
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-nitrobenzamide
CID 136844919
1-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 135784734
1-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-phenylthiourea
CID 135441799
N-(3,4-dimethylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813828
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137045197
4-[(Z)-[(2,6-dimethylphenyl)carbamothioylhydrazinylidene]methyl]-2-methoxy-6-nitrophenolate
CID 7930368
2-fluoro-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 135583258
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea (CID 135552116) is 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea is COc1cc(/C=N\NC(=S)Nc2ccccc2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is LRBSZUUNXBIEOX-SXGWCWSVSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-23-13-8-10(7-12(14(13)20)19(21)22)9-16-18-15(24)17-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,17,18,24)/b16-9-.
What are the key properties of 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea?
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea has a molecular weight of 346.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135552116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).