1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea

C18H22N2OS — CID 3135754

IUPAC1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-2-21-17-12-10-16(11-13-17)20-18(22)19-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H2,19,20,22)
InChIKeySSCACFNNUBRQSY-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.00
Rot. Bonds7

About 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea

1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea (PubChem CID 3135754) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea
PubChem CID3135754
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea
SMILESCCOc1ccc(NC(=S)NCCCc2ccccc2)cc1
InChIInChI=1S/C18H22N2OS/c1-2-21-17-12-10-16(11-13-17)20-18(22)19-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H2,19,20,22)
InChIKeySSCACFNNUBRQSY-UHFFFAOYSA-N
XLogP4.00
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea (CID 3135754) is 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea is CCOc1ccc(NC(=S)NCCCc2ccccc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea?
The InChIKey is SSCACFNNUBRQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-21-17-12-10-16(11-13-17)20-18(22)19-14-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-13H,2,6,9,14H2,1H3,(H2,19,20,22).
What are the key properties of 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea?
1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea has a molecular weight of 314.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(3-phenylpropyl)thiourea is sourced from PubChem (CID 3135754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).