1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea

C16H23N3O2S — CID 4525774

IUPAC1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cccc(C=NNC(=S)NC2CCCCC2)c1O
InChIInChI=1S/C16H23N3O2S/c1-2-21-14-10-6-7-12(15(14)20)11-17-19-16(22)18-13-8-4-3-5-9-13/h6-7,10-11,13,20H,2-5,8-9H2,1H3,(H2,18,19,22)
InChIKeyAOBPGNQBGUEOBB-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.92
Rot. Bonds5

About 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea (PubChem CID 4525774) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
PubChem CID4525774
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea
SMILESCCOc1cccc(C=NNC(=S)NC2CCCCC2)c1O
InChIInChI=1S/C16H23N3O2S/c1-2-21-14-10-6-7-12(15(14)20)11-17-19-16(22)18-13-8-4-3-5-9-13/h6-7,10-11,13,20H,2-5,8-9H2,1H3,(H2,18,19,22)
InChIKeyAOBPGNQBGUEOBB-UHFFFAOYSA-N
XLogP2.92
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea (CID 4525774) is 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea is CCOc1cccc(C=NNC(=S)NC2CCCCC2)c1O.
What is the InChIKey of 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
The InChIKey is AOBPGNQBGUEOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-2-21-14-10-6-7-12(15(14)20)11-17-19-16(22)18-13-8-4-3-5-9-13/h6-7,10-11,13,20H,2-5,8-9H2,1H3,(H2,18,19,22).
What are the key properties of 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea has a molecular weight of 321.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 4525774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).