1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea

C15H14N4O4S — CID 135667293

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

About 1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea

1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea (PubChem CID 135667293) has the molecular formula C15H14N4O4S and a molecular weight of 346.37 g/mol. Its IUPAC name is 1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
PubChem CID135667293
Molecular FormulaC15H14N4O4S
Molecular Weight346.37 g/mol
Exact Mass346.07
IUPAC Name1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2ccccc2)c1O
InChIInChI=1S/C15H14N4O4S/c1-23-13-8-12(19(21)22)7-10(14(13)20)9-16-18-15(24)17-11-5-3-2-4-6-11/h2-9,20H,1H3,(H2,17,18,24)/b16-9+
InChIKeyAGHROGPWKXBBOC-CXUHLZMHSA-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_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

2-methoxy-4-nitro-6-[(E)-(phenylhydrazinylidene)methyl]phenol
CID 136733461
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 135552116
2-[(E)-[(4,6-dianilino-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-6-methoxy-4-nitrophenol
CID 135411860
2-chloro-N-[4-[[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 3923185
1-(3,4-dimethoxyphenyl)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135797160
2-amino-N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]benzamide
CID 136926351
N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 136712197
1-[(E)-(2-hydroxy-3-methoxy-5-phenyldiazenylphenyl)methylideneamino]-3-(4-methylphenyl)thiourea
CID 136689084
1-[(E)-[2-hydroxy-5-methyl-3-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenyl]methylideneamino]-3-phenylthiourea
CID 135519262
1-[(E)-(4-nitrophenyl)methylideneamino]-3-phenylthiourea
CID 6864430
2-(2-chlorophenoxy)-N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 4006296
N-[(Z)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135779769

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea (CID 135667293) is 1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea is COc1cc([N+](=O)[O-])cc(/C=N/NC(=S)Nc2ccccc2)c1O.
What is the InChIKey of 1-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea?
The InChIKey is AGHROGPWKXBBOC-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H14N4O4S/c1-23-13-8-12(19(21)22)7-10(14(13)20)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-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea?
1-[(E)-(2-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-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylthiourea is sourced from PubChem (CID 135667293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).