1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea

C16H15ClN4O4S — CID 135796396

IUPAC1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/N=C\c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H15ClN4O4S/c1-2-25-13-5-3-12(4-6-13)19-16(26)20-18-9-10-7-11(17)8-14(15(10)22)21(23)24/h3-9,22H,2H2,1H3,(H2,19,20,26)/b18-9-
InChIKeyUXXUCFJSRWWNLD-NVMNQCDNSA-N
MW394.84 g/mol
LogP3.67
Rot. Bonds6

About 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea

1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea (PubChem CID 135796396) has the molecular formula C16H15ClN4O4S and a molecular weight of 394.84 g/mol. Its IUPAC name is 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea
PubChem CID135796396
Molecular FormulaC16H15ClN4O4S
Molecular Weight394.84 g/mol
Exact Mass394.05
IUPAC Name1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/N=C\c2cc(Cl)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C16H15ClN4O4S/c1-2-25-13-5-3-12(4-6-13)19-16(26)20-18-9-10-7-11(17)8-14(15(10)22)21(23)24/h3-9,22H,2H2,1H3,(H2,19,20,26)/b18-9-
InChIKeyUXXUCFJSRWWNLD-NVMNQCDNSA-N
XLogP3.67
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.67
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

1-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 135683723
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 135562401
4-chloro-2-[[(4-methylphenyl)hydrazinylidene]methyl]-6-nitrophenol
CID 4195262
4-[(4-chlorobenzoyl)amino]-N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 171135932
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957570
2-[(5E)-5-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 126110126
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766
1-(4-chloro-2-methylphenyl)-3-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]thiourea
CID 135469501
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 135644079

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea (CID 135796396) is 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N/N=C\c2cc(Cl)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is UXXUCFJSRWWNLD-NVMNQCDNSA-N. The full InChI is InChI=1S/C16H15ClN4O4S/c1-2-25-13-5-3-12(4-6-13)19-16(26)20-18-9-10-7-11(17)8-14(15(10)22)21(23)24/h3-9,22H,2H2,1H3,(H2,19,20,26)/b18-9-.
What are the key properties of 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea?
1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 394.84 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 135796396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).