5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione

C25H40N2OS3 — CID 139657811

IUPAC5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione
SMILESCCCN(CCC)Cc1cc(-c2ssc(=S)c2CC)cc(CN(CCC)CCC)c1O
InChIInChI=1S/C25H40N2OS3/c1-6-11-26(12-7-2)17-20-15-19(24-22(10-5)25(29)31-30-24)16-21(23(20)28)18-27(13-8-3)14-9-4/h15-16,28H,6-14,17-18H2,1-5H3
InChIKeyVRKYWNZECLVWMJ-UHFFFAOYSA-N
MW480.81 g/mol
LogP7.72
Rot. Bonds14

About 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione

5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione (PubChem CID 139657811) has the molecular formula C25H40N2OS3 and a molecular weight of 480.81 g/mol. Its IUPAC name is 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione.

Molecular Properties

Compound Name5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione
PubChem CID139657811
Molecular FormulaC25H40N2OS3
Molecular Weight480.81 g/mol
Exact Mass480.23
IUPAC Name5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione
SMILESCCCN(CCC)Cc1cc(-c2ssc(=S)c2CC)cc(CN(CCC)CCC)c1O
InChIInChI=1S/C25H40N2OS3/c1-6-11-26(12-7-2)17-20-15-19(24-22(10-5)25(29)31-30-24)16-21(23(20)28)18-27(13-8-3)14-9-4/h15-16,28H,6-14,17-18H2,1-5H3
InChIKeyVRKYWNZECLVWMJ-UHFFFAOYSA-N
XLogP7.72
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.81
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione?
The IUPAC name of 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione (CID 139657811) is 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione.
What is the SMILES notation for 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione?
The canonical SMILES for 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione is CCCN(CCC)Cc1cc(-c2ssc(=S)c2CC)cc(CN(CCC)CCC)c1O.
What is the InChIKey of 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione?
The InChIKey is VRKYWNZECLVWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2OS3/c1-6-11-26(12-7-2)17-20-15-19(24-22(10-5)25(29)31-30-24)16-21(23(20)28)18-27(13-8-3)14-9-4/h15-16,28H,6-14,17-18H2,1-5H3.
What are the key properties of 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione?
5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione has a molecular weight of 480.81 g/mol, XLogP of 7.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis[(dipropylamino)methyl]-4-hydroxyphenyl]-4-ethyldithiole-3-thione is sourced from PubChem (CID 139657811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).