1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea

C17H20N2O2S — CID 10567435

IUPAC1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccccc2)ccc1O
InChIInChI=1S/C17H20N2O2S/c1-21-16-11-14(7-8-15(16)20)12-19-17(22)18-10-9-13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3,(H2,18,19,22)
InChIKeyUUZFPXSYAWWJQC-UHFFFAOYSA-N
MW316.43 g/mol
LogP2.61
Rot. Bonds6

About 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea

1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea (PubChem CID 10567435) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea
PubChem CID10567435
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea
SMILESCOc1cc(CNC(=S)NCCc2ccccc2)ccc1O
InChIInChI=1S/C17H20N2O2S/c1-21-16-11-14(7-8-15(16)20)12-19-17(22)18-10-9-13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3,(H2,18,19,22)
InChIKeyUUZFPXSYAWWJQC-UHFFFAOYSA-N
XLogP2.61
TPSA53.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea (CID 10567435) is 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea is COc1cc(CNC(=S)NCCc2ccccc2)ccc1O.
What is the InChIKey of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is UUZFPXSYAWWJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-21-16-11-14(7-8-15(16)20)12-19-17(22)18-10-9-13-5-3-2-4-6-13/h2-8,11,20H,9-10,12H2,1H3,(H2,18,19,22).
What are the key properties of 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea?
1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 316.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 10567435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).