1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea

C16H18N2OS — CID 886110

IUPAC1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H18N2OS/c1-19-15-10-6-5-9-14(15)18-16(20)17-12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,17,18,20)
InChIKeyKOFPSIKTKXVIOM-UHFFFAOYSA-N
MW286.40 g/mol
LogP3.22
Rot. Bonds5

About 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea

1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea (PubChem CID 886110) has the molecular formula C16H18N2OS and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea
PubChem CID886110
Molecular FormulaC16H18N2OS
Molecular Weight286.40 g/mol
Exact Mass286.11
IUPAC Name1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCc1ccccc1
InChIInChI=1S/C16H18N2OS/c1-19-15-10-6-5-9-14(15)18-16(20)17-12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,17,18,20)
InChIKeyKOFPSIKTKXVIOM-UHFFFAOYSA-N
XLogP3.22
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.22
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-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea (CID 886110) is 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea is COc1ccccc1NC(=S)NCCc1ccccc1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea?
The InChIKey is KOFPSIKTKXVIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2OS/c1-19-15-10-6-5-9-14(15)18-16(20)17-12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H2,17,18,20).
What are the key properties of 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea?
1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea has a molecular weight of 286.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 886110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).