1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol

C30H40N2O2S — CID 143905429

IUPAC1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol
SMILESCCCc1cccc(-c2cccc(SN(C)CC(O)CNC(C)(C)Cc3ccc(OC)cc3)c2)c1
InChIInChI=1S/C30H40N2O2S/c1-6-9-23-10-7-11-25(18-23)26-12-8-13-29(19-26)35-32(4)22-27(33)21-31-30(2,3)20-24-14-16-28(34-5)17-15-24/h7-8,10-19,27,31,33H,6,9,20-22H2,1-5H3
InChIKeyZZAQIJIZZHYFDL-UHFFFAOYSA-N
MW492.73 g/mol
LogP6.23
Rot. Bonds13

About 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol

1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol (PubChem CID 143905429) has the molecular formula C30H40N2O2S and a molecular weight of 492.73 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol
PubChem CID143905429
Molecular FormulaC30H40N2O2S
Molecular Weight492.73 g/mol
Exact Mass492.28
IUPAC Name1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol
SMILESCCCc1cccc(-c2cccc(SN(C)CC(O)CNC(C)(C)Cc3ccc(OC)cc3)c2)c1
InChIInChI=1S/C30H40N2O2S/c1-6-9-23-10-7-11-25(18-23)26-12-8-13-29(19-26)35-32(4)22-27(33)21-31-30(2,3)20-24-14-16-28(34-5)17-15-24/h7-8,10-19,27,31,33H,6,9,20-22H2,1-5H3
InChIKeyZZAQIJIZZHYFDL-UHFFFAOYSA-N
XLogP6.23
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol?
The IUPAC name of 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol (CID 143905429) is 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol is CCCc1cccc(-c2cccc(SN(C)CC(O)CNC(C)(C)Cc3ccc(OC)cc3)c2)c1.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol?
The InChIKey is ZZAQIJIZZHYFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2S/c1-6-9-23-10-7-11-25(18-23)26-12-8-13-29(19-26)35-32(4)22-27(33)21-31-30(2,3)20-24-14-16-28(34-5)17-15-24/h7-8,10-19,27,31,33H,6,9,20-22H2,1-5H3.
What are the key properties of 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol?
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol has a molecular weight of 492.73 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-[methyl-[3-(3-propylphenyl)phenyl]sulfanylamino]propan-2-ol is sourced from PubChem (CID 143905429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).