1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol

C25H29NOS — CID 70688547

IUPAC1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
SMILESCc1cc(C)cc(SCC(O)CN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H29NOS/c1-20-13-21(2)15-25(14-20)28-19-24(27)18-26(16-22-9-5-3-6-10-22)17-23-11-7-4-8-12-23/h3-15,24,27H,16-19H2,1-2H3
InChIKeyCJQGFTQAVBSDOK-UHFFFAOYSA-N
MW391.58 g/mol
LogP5.46
Rot. Bonds9

About 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol

1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol (PubChem CID 70688547) has the molecular formula C25H29NOS and a molecular weight of 391.58 g/mol. Its IUPAC name is 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
PubChem CID70688547
Molecular FormulaC25H29NOS
Molecular Weight391.58 g/mol
Exact Mass391.20
IUPAC Name1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol
SMILESCc1cc(C)cc(SCC(O)CN(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C25H29NOS/c1-20-13-21(2)15-25(14-20)28-19-24(27)18-26(16-22-9-5-3-6-10-22)17-23-11-7-4-8-12-23/h3-15,24,27H,16-19H2,1-2H3
InChIKeyCJQGFTQAVBSDOK-UHFFFAOYSA-N
XLogP5.46
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.58
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol?
The IUPAC name of 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol (CID 70688547) is 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol.
What is the SMILES notation for 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol?
The canonical SMILES for 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol is Cc1cc(C)cc(SCC(O)CN(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol?
The InChIKey is CJQGFTQAVBSDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NOS/c1-20-13-21(2)15-25(14-20)28-19-24(27)18-26(16-22-9-5-3-6-10-22)17-23-11-7-4-8-12-23/h3-15,24,27H,16-19H2,1-2H3.
What are the key properties of 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol?
1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol has a molecular weight of 391.58 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dibenzylamino)-3-(3,5-dimethylphenyl)sulfanylpropan-2-ol is sourced from PubChem (CID 70688547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).