1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea

C16H22N4O4S — CID 136733261

IUPAC1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCCOc1cc(/C=N/NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H22N4O4S/c1-2-24-14-9-11(8-13(15(14)21)20(22)23)10-17-19-16(25)18-12-6-4-3-5-7-12/h8-10,12,21H,2-7H2,1H3,(H2,18,19,25)/b17-10+
InChIKeyXGTDDLGFZXYOCL-LICLKQGHSA-N
MW366.44 g/mol
LogP2.83
Rot. Bonds6

About 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 136733261) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID136733261
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC Name1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCCOc1cc(/C=N/NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H22N4O4S/c1-2-24-14-9-11(8-13(15(14)21)20(22)23)10-17-19-16(25)18-12-6-4-3-5-7-12/h8-10,12,21H,2-7H2,1H3,(H2,18,19,25)/b17-10+
InChIKeyXGTDDLGFZXYOCL-LICLKQGHSA-N
XLogP2.83
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 52.83
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

4-[(Z)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-2-methoxy-6-nitrophenolate
CID 7933877
1-cyclohexyl-3-[(Z)-(3-nitro-4-propoxyphenyl)methylideneamino]thiourea
CID 110534785
methyl N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]carbamate
CID 135816495
1-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816092
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]pentanamide
CID 136712228
1-cyclohexyl-3-[(Z)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]thiourea
CID 110530252
(1S,6S,7S)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 135958121
1-cyclohexyl-3-[(Z)-[3-methoxy-4-[(2-methylphenyl)methoxy]-5-nitrophenyl]methylideneamino]thiourea
CID 110529768
1-cyclohexyl-3-[(4-ethoxy-3-methoxyphenyl)methylideneamino]thiourea
CID 4216944
1-cyclohexyl-3-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]thiourea
CID 112538633
N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-4-hydroxybenzamide
CID 136733272
2-ethoxy-4-[(Z)-hydroxyiminomethyl]-6-nitrophenol
CID 136911315

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 136733261) is 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea is CCOc1cc(/C=N/NC(=S)NC2CCCCC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is XGTDDLGFZXYOCL-LICLKQGHSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-2-24-14-9-11(8-13(15(14)21)20(22)23)10-17-19-16(25)18-12-6-4-3-5-7-12/h8-10,12,21H,2-7H2,1H3,(H2,18,19,25)/b17-10+.
What are the key properties of 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 366.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 136733261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).