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

C32H34N2O2S — CID 10301148

IUPAC1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
SMILESCOc1cc(CCCN(C(=S)NCCc2ccccc2)C(c2ccccc2)c2ccccc2)ccc1O
InChIInChI=1S/C32H34N2O2S/c1-36-30-24-26(19-20-29(30)35)14-11-23-34(32(37)33-22-21-25-12-5-2-6-13-25)31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-10,12-13,15-20,24,31,35H,11,14,21-23H2,1H3,(H,33,37)
InChIKeyGPVFYTSYLLPLGP-UHFFFAOYSA-N
MW510.70 g/mol
LogP6.54
Rot. Bonds11

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

1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea (PubChem CID 10301148) has the molecular formula C32H34N2O2S and a molecular weight of 510.70 g/mol. Its IUPAC name is 1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
PubChem CID10301148
Molecular FormulaC32H34N2O2S
Molecular Weight510.70 g/mol
Exact Mass510.23
IUPAC Name1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea
SMILESCOc1cc(CCCN(C(=S)NCCc2ccccc2)C(c2ccccc2)c2ccccc2)ccc1O
InChIInChI=1S/C32H34N2O2S/c1-36-30-24-26(19-20-29(30)35)14-11-23-34(32(37)33-22-21-25-12-5-2-6-13-25)31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-10,12-13,15-20,24,31,35H,11,14,21-23H2,1H3,(H,33,37)
InChIKeyGPVFYTSYLLPLGP-UHFFFAOYSA-N
XLogP6.54
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.70
LogP ≤ 56.54
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-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea (CID 10301148) is 1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea is COc1cc(CCCN(C(=S)NCCc2ccccc2)C(c2ccccc2)c2ccccc2)ccc1O.
What is the InChIKey of 1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea?
The InChIKey is GPVFYTSYLLPLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2S/c1-36-30-24-26(19-20-29(30)35)14-11-23-34(32(37)33-22-21-25-12-5-2-6-13-25)31(27-15-7-3-8-16-27)28-17-9-4-10-18-28/h2-10,12-13,15-20,24,31,35H,11,14,21-23H2,1H3,(H,33,37).
What are the key properties of 1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea?
1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea has a molecular weight of 510.70 g/mol, XLogP of 6.54, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-1-[3-(4-hydroxy-3-methoxyphenyl)propyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 10301148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).