1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea

C17H20N2OS — CID 882820

IUPAC1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H20N2OS/c1-13-4-3-5-15(12-13)19-17(21)18-11-10-14-6-8-16(20-2)9-7-14/h3-9,12H,10-11H2,1-2H3,(H2,18,19,21)
InChIKeyYGKWIXMIKUFAOJ-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.53
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea

1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea (PubChem CID 882820) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
PubChem CID882820
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea
SMILESCOc1ccc(CCNC(=S)Nc2cccc(C)c2)cc1
InChIInChI=1S/C17H20N2OS/c1-13-4-3-5-15(12-13)19-17(21)18-11-10-14-6-8-16(20-2)9-7-14/h3-9,12H,10-11H2,1-2H3,(H2,18,19,21)
InChIKeyYGKWIXMIKUFAOJ-UHFFFAOYSA-N
XLogP3.53
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.53
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-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea (CID 882820) is 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea is COc1ccc(CCNC(=S)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea?
The InChIKey is YGKWIXMIKUFAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-13-4-3-5-15(12-13)19-17(21)18-11-10-14-6-8-16(20-2)9-7-14/h3-9,12H,10-11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea?
1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea has a molecular weight of 300.43 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 882820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).