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

C18H21N3OS — CID 6247270

IUPAC1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C18H21N3OS/c1-14(16-8-10-17(22-2)11-9-16)20-21-18(23)19-13-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,19,21,23)/b20-14+
InChIKeyGJEGMRJNCYACLS-XSFVSMFZSA-N
MW327.45 g/mol
LogP3.13
Rot. Bonds6

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

1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea (PubChem CID 6247270) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
PubChem CID6247270
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea
SMILESCOc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)cc1
InChIInChI=1S/C18H21N3OS/c1-14(16-8-10-17(22-2)11-9-16)20-21-18(23)19-13-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,19,21,23)/b20-14+
InChIKeyGJEGMRJNCYACLS-XSFVSMFZSA-N
XLogP3.13
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea (CID 6247270) is 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea is COc1ccc(/C(C)=N/NC(=S)NCCc2ccccc2)cc1.
What is the InChIKey of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
The InChIKey is GJEGMRJNCYACLS-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-14(16-8-10-17(22-2)11-9-16)20-21-18(23)19-13-12-15-6-4-3-5-7-15/h3-11H,12-13H2,1-2H3,(H2,19,21,23)/b20-14+.
What are the key properties of 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea?
1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea has a molecular weight of 327.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(4-methoxyphenyl)ethylideneamino]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 6247270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).