1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea

C18H21N3O2S — CID 135675974

IUPAC1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)c(O)c1
InChIInChI=1S/C18H21N3O2S/c1-13(16-9-8-15(23-2)12-17(16)22)20-21-18(24)19-11-10-14-6-4-3-5-7-14/h3-9,12,22H,10-11H2,1-2H3,(H2,19,21,24)/b20-13+
InChIKeyDXLLZYNZZVASQO-DEDYPNTBSA-N
MW343.45 g/mol
LogP2.83
Rot. Bonds6

About 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea

1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 135675974) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID135675974
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)c(O)c1
InChIInChI=1S/C18H21N3O2S/c1-13(16-9-8-15(23-2)12-17(16)22)20-21-18(24)19-11-10-14-6-4-3-5-7-14/h3-9,12,22H,10-11H2,1-2H3,(H2,19,21,24)/b20-13+
InChIKeyDXLLZYNZZVASQO-DEDYPNTBSA-N
XLogP2.83
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.83
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-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea (CID 135675974) is 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea is COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)c(O)c1.
What is the InChIKey of 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is DXLLZYNZZVASQO-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13(16-9-8-15(23-2)12-17(16)22)20-21-18(24)19-11-10-14-6-4-3-5-7-14/h3-9,12,22H,10-11H2,1-2H3,(H2,19,21,24)/b20-13+.
What are the key properties of 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 343.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 135675974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).