1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea

C17H20N2OS — CID 718609

IUPAC1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCOc1ccccc1CNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H20N2OS/c1-20-16-10-6-5-9-15(16)13-19-17(21)18-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H2,18,19,21)
InChIKeyBHBYRCDHUBAMEM-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.90
Rot. Bonds6

About 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea

1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 718609) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID718609
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCOc1ccccc1CNC(=S)NCCc1ccccc1
InChIInChI=1S/C17H20N2OS/c1-20-16-10-6-5-9-15(16)13-19-17(21)18-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H2,18,19,21)
InChIKeyBHBYRCDHUBAMEM-UHFFFAOYSA-N
XLogP2.90
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea (CID 718609) is 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea is COc1ccccc1CNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is BHBYRCDHUBAMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-20-16-10-6-5-9-15(16)13-19-17(21)18-12-11-14-7-3-2-4-8-14/h2-10H,11-13H2,1H3,(H2,18,19,21).
What are the key properties of 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 300.43 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 718609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).