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

C10H12N4O3S — CID 137066759

IUPAC1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N4O3S/c1-2-11-10(18)13-12-6-7-4-3-5-8(9(7)15)14(16)17/h3-6,15H,2H2,1H3,(H2,11,13,18)/b12-6-
InChIKeyXMJSMWUCWQCTMS-SDQBBNPISA-N
MW268.30 g/mol
LogP1.12
Rot. Bonds4

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

1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea (PubChem CID 137066759) has the molecular formula C10H12N4O3S and a molecular weight of 268.30 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
PubChem CID137066759
Molecular FormulaC10H12N4O3S
Molecular Weight268.30 g/mol
Exact Mass268.06
IUPAC Name1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
SMILESCCNC(=S)N/N=C\c1cccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N4O3S/c1-2-11-10(18)13-12-6-7-4-3-5-8(9(7)15)14(16)17/h3-6,15H,2H2,1H3,(H2,11,13,18)/b12-6-
InChIKeyXMJSMWUCWQCTMS-SDQBBNPISA-N
XLogP1.12
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
1-ethyl-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]thiourea
CID 135750481
1-benzyl-3-[(Z)-(2-nitrophenyl)methylideneamino]thiourea
CID 6164365
2-(methyliminomethyl)-6-nitrophenol
CID 4779353
1-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-ethylthiourea
CID 110508738
2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]-4-nitrophenolate
CID 6993529
2-nitro-6-(propyliminomethyl)phenol
CID 136693324
3-bromo-N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 135905938
1-[(E)-(2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylurea
CID 137076602
3,4,5-trihydroxy-N-[(2-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 4863381
N-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 137173396
methyl 2-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]benzoate
CID 9215995

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea (CID 137066759) is 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea is CCNC(=S)N/N=C\c1cccc([N+](=O)[O-])c1O.
What is the InChIKey of 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is XMJSMWUCWQCTMS-SDQBBNPISA-N. The full InChI is InChI=1S/C10H12N4O3S/c1-2-11-10(18)13-12-6-7-4-3-5-8(9(7)15)14(16)17/h3-6,15H,2H2,1H3,(H2,11,13,18)/b12-6-.
What are the key properties of 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea?
1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 268.30 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-(2-hydroxy-3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 137066759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).