3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine

C23H34N2O4S2 — CID 143573166

IUPAC3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine
SMILESCCCNC1CCN(Sc2ccc(OC)c(OC)c2)C1.COc1ccc(S)cc1OC
InChIInChI=1S/C15H24N2O2S.C8H10O2S/c1-4-8-16-12-7-9-17(11-12)20-13-5-6-14(18-2)15(10-13)19-3;1-9-7-4-3-6(11)5-8(7)10-2/h5-6,10,12,16H,4,7-9,11H2,1-3H3;3-5,11H,1-2H3
InChIKeyUAOJMMNBRWHVDI-UHFFFAOYSA-N
MW466.67 g/mol
LogP4.78
Rot. Bonds9

About 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine

3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine (PubChem CID 143573166) has the molecular formula C23H34N2O4S2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine.

Molecular Properties

Compound Name3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine
PubChem CID143573166
Molecular FormulaC23H34N2O4S2
Molecular Weight466.67 g/mol
Exact Mass466.20
IUPAC Name3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine
SMILESCCCNC1CCN(Sc2ccc(OC)c(OC)c2)C1.COc1ccc(S)cc1OC
InChIInChI=1S/C15H24N2O2S.C8H10O2S/c1-4-8-16-12-7-9-17(11-12)20-13-5-6-14(18-2)15(10-13)19-3;1-9-7-4-3-6(11)5-8(7)10-2/h5-6,10,12,16H,4,7-9,11H2,1-3H3;3-5,11H,1-2H3
InChIKeyUAOJMMNBRWHVDI-UHFFFAOYSA-N
XLogP4.78
TPSA52.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.67
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]-N-propylpyrrolidin-3-amine
CID 43555074
(3S)-N,1-bis[(3,4-dimethoxyphenyl)sulfanyl]-N-ethylpyrrolidin-3-amine
CID 143573168
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 43315157
1-(2-methoxy-5-methylphenyl)-N-propylpiperidin-4-amine
CID 43315083
4,7-dimethoxy-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 12773157
1-[(2-methoxy-5-methylphenyl)methyl]-N-propylpiperidin-4-amine
CID 62155983
1-(5-chloro-2,4-dimethoxyphenyl)-N-propylpiperidin-4-amine
CID 60861288
sodium;3,4-dimethoxybenzenethiol;hydride
CID 175319936
1-(3,5-dimethoxyphenyl)-N-propylpiperidin-4-amine
CID 43315050
1-methyl-N-[3-(propylamino)pyrrolidin-1-yl]sulfanylpyrrolidin-3-amine
CID 167067670
1-(4-chloro-2-methoxy-5-methylphenyl)-N-propylpiperidin-4-amine
CID 60861458
N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119620592

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine?
The IUPAC name of 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine (CID 143573166) is 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine.
What is the SMILES notation for 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine?
The canonical SMILES for 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine is CCCNC1CCN(Sc2ccc(OC)c(OC)c2)C1.COc1ccc(S)cc1OC.
What is the InChIKey of 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine?
The InChIKey is UAOJMMNBRWHVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S.C8H10O2S/c1-4-8-16-12-7-9-17(11-12)20-13-5-6-14(18-2)15(10-13)19-3;1-9-7-4-3-6(11)5-8(7)10-2/h5-6,10,12,16H,4,7-9,11H2,1-3H3;3-5,11H,1-2H3.
What are the key properties of 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine?
3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine has a molecular weight of 466.67 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxybenzenethiol;1-(3,4-dimethoxyphenyl)sulfanyl-N-propylpyrrolidin-3-amine is sourced from PubChem (CID 143573166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).