1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea

C16H18N2OS — CID 977201

IUPAC1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C16H18N2OS/c1-3-12-7-9-13(10-8-12)17-16(20)18-14-5-4-6-15(11-14)19-2/h4-11H,3H2,1-2H3,(H2,17,18,20)
InChIKeyJANPXNZIUXVMOP-UHFFFAOYSA-N
MW286.40 g/mol
LogP4.07
Rot. Bonds4

About 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea

1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 977201) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea
PubChem CID977201
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2cccc(OC)c2)cc1
InChIInChI=1S/C16H18N2OS/c1-3-12-7-9-13(10-8-12)17-16(20)18-14-5-4-6-15(11-14)19-2/h4-11H,3H2,1-2H3,(H2,17,18,20)
InChIKeyJANPXNZIUXVMOP-UHFFFAOYSA-N
XLogP4.07
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea (CID 977201) is 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea is CCc1ccc(NC(=S)Nc2cccc(OC)c2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is JANPXNZIUXVMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-3-12-7-9-13(10-8-12)17-16(20)18-14-5-4-6-15(11-14)19-2/h4-11H,3H2,1-2H3,(H2,17,18,20).
What are the key properties of 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea?
1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 286.40 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 977201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).