1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea

C24H26N2O2S — CID 1323304

IUPAC1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea
SMILESCOc1cc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C24H26N2O2S/c1-27-21-15-20(16-22(17-21)28-2)26-24(29)25-14-13-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-17,23H,13-14H2,1-2H3,(H2,25,26,29)
InChIKeyOEYAOPPYJXHIJG-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.21
Rot. Bonds8

About 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea

1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea (PubChem CID 1323304) has the molecular formula C24H26N2O2S and a molecular weight of 406.55 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea
PubChem CID1323304
Molecular FormulaC24H26N2O2S
Molecular Weight406.55 g/mol
Exact Mass406.17
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea
SMILESCOc1cc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C24H26N2O2S/c1-27-21-15-20(16-22(17-21)28-2)26-24(29)25-14-13-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-17,23H,13-14H2,1-2H3,(H2,25,26,29)
InChIKeyOEYAOPPYJXHIJG-UHFFFAOYSA-N
XLogP5.21
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.21
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-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea (CID 1323304) is 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea is COc1cc(NC(=S)NCCC(c2ccccc2)c2ccccc2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea?
The InChIKey is OEYAOPPYJXHIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2S/c1-27-21-15-20(16-22(17-21)28-2)26-24(29)25-14-13-23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15-17,23H,13-14H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea?
1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea has a molecular weight of 406.55 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(3,3-diphenylpropyl)thiourea is sourced from PubChem (CID 1323304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).