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

C26H30N2O2S — CID 10137801

IUPAC1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
SMILESCOc1cc(CCCN(Cc2ccccc2)C(=S)NCCc2ccccc2)ccc1O
InChIInChI=1S/C26H30N2O2S/c1-30-25-19-22(14-15-24(25)29)13-8-18-28(20-23-11-6-3-7-12-23)26(31)27-17-16-21-9-4-2-5-10-21/h2-7,9-12,14-15,19,29H,8,13,16-18,20H2,1H3,(H,27,31)
InChIKeyNLYAIBRKUHVIPY-UHFFFAOYSA-N
MW434.61 g/mol
LogP4.95
Rot. Bonds10

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

1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea (PubChem CID 10137801) has the molecular formula C26H30N2O2S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
PubChem CID10137801
Molecular FormulaC26H30N2O2S
Molecular Weight434.61 g/mol
Exact Mass434.20
IUPAC Name1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
SMILESCOc1cc(CCCN(Cc2ccccc2)C(=S)NCCc2ccccc2)ccc1O
InChIInChI=1S/C26H30N2O2S/c1-30-25-19-22(14-15-24(25)29)13-8-18-28(20-23-11-6-3-7-12-23)26(31)27-17-16-21-9-4-2-5-10-21/h2-7,9-12,14-15,19,29H,8,13,16-18,20H2,1H3,(H,27,31)
InChIKeyNLYAIBRKUHVIPY-UHFFFAOYSA-N
XLogP4.95
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 54.95
H-Bond Donors ≤ 52
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-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea (CID 10137801) is 1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea is COc1cc(CCCN(Cc2ccccc2)C(=S)NCCc2ccccc2)ccc1O.
What is the InChIKey of 1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea?
The InChIKey is NLYAIBRKUHVIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O2S/c1-30-25-19-22(14-15-24(25)29)13-8-18-28(20-23-11-6-3-7-12-23)26(31)27-17-16-21-9-4-2-5-10-21/h2-7,9-12,14-15,19,29H,8,13,16-18,20H2,1H3,(H,27,31).
What are the key properties of 1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea?
1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea has a molecular weight of 434.61 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 10137801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).