1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

C11H14N4O4S — CID 135689900

IUPAC1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O4S/c1-19-5-4-12-11(20)14-13-7-8-2-3-10(16)9(6-8)15(17)18/h2-3,6-7,16H,4-5H2,1H3,(H2,12,14,20)/b13-7-
InChIKeyAUTYSYRSKDHXEG-QPEQYQDCSA-N
MW298.32 g/mol
LogP0.74
Rot. Bonds6

About 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 135689900) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID135689900
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N4O4S/c1-19-5-4-12-11(20)14-13-7-8-2-3-10(16)9(6-8)15(17)18/h2-3,6-7,16H,4-5H2,1H3,(H2,12,14,20)/b13-7-
InChIKeyAUTYSYRSKDHXEG-QPEQYQDCSA-N
XLogP0.74
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

1-butyl-3-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135731095
methyl N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 135730415
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methylphenyl)thiourea
CID 135731002
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135612508
2-ethyl-N,N'-bis[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]propanediamide
CID 136803489
1-ethyl-3-[(E)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110508724
1-[(4-ethylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 3271002
1-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6247269
1-[(E)-(3,4-dihydroxy-5-methoxyphenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 135689909
1-(2-methoxyethyl)-3-[(Z)-(3-methoxyphenyl)methylideneamino]thiourea
CID 6041187
N'-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-methyloxamide
CID 135813962

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea (CID 135689900) is 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=S)N/N=C\c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
The InChIKey is AUTYSYRSKDHXEG-QPEQYQDCSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-19-5-4-12-11(20)14-13-7-8-2-3-10(16)9(6-8)15(17)18/h2-3,6-7,16H,4-5H2,1H3,(H2,12,14,20)/b13-7-.
What are the key properties of 1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(Z)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 298.32 g/mol, XLogP of 0.74, 6 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-nitrophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 135689900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).