Timepidium, (S)-

C17H22NOS2+ — CID 40467243

IUPAC(5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C[C@H](CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C
InChIInChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1/t14-/m0/s1
InChIKeyPDYOTUCJOLELJU-AWEZNQCLSA-N
MW320.50 g/mol
LogP3.30
Rot. Bonds3

About Timepidium, (S)-

Timepidium, (S)- (PubChem CID 40467243) has the molecular formula C17H22NOS2+ and a molecular weight of 320.50 g/mol. Its IUPAC name is (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium.

Molecular Properties

Compound NameTimepidium, (S)-
PubChem CID40467243
Molecular FormulaC17H22NOS2+
Molecular Weight320.50 g/mol
Exact Mass320.11
IUPAC Name(5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium
SMILESC[N+]1(C[C@H](CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C
InChIInChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1/t14-/m0/s1
InChIKeyPDYOTUCJOLELJU-AWEZNQCLSA-N
XLogP3.30
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity390

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Timepidium, (S)-?
The IUPAC name of Timepidium, (S)- (CID 40467243) is (5S)-3-(dithiophen-2-ylmethylidene)-5-methoxy-1,1-dimethylpiperidin-1-ium.
What is the SMILES notation for Timepidium, (S)-?
The canonical SMILES for Timepidium, (S)- is C[N+]1(C[C@H](CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C.
What is the InChIKey of Timepidium, (S)-?
The InChIKey is PDYOTUCJOLELJU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1/t14-/m0/s1.
What are the key properties of Timepidium, (S)-?
Timepidium, (S)- has a molecular weight of 320.50 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Timepidium, (S)- is sourced from PubChem (CID 40467243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).