1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium

C16H20N3S2+ — CID 172711663

IUPAC1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium
SMILESCCS[s+]1nc(C2=CCCN(C)C2)c(-c2ccccc2)n1
InChIInChI=1S/C16H20N3S2/c1-3-20-21-17-15(13-8-5-4-6-9-13)16(18-21)14-10-7-11-19(2)12-14/h4-6,8-10H,3,7,11-12H2,1-2H3/q+1
InChIKeyFIEIKQUFNMBGPF-UHFFFAOYSA-N
MW318.49 g/mol
LogP4.13
Rot. Bonds4

About 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium

1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium (PubChem CID 172711663) has the molecular formula C16H20N3S2+ and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium.

Molecular Properties

Compound Name1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium
PubChem CID172711663
Molecular FormulaC16H20N3S2+
Molecular Weight318.49 g/mol
Exact Mass318.11
IUPAC Name1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium
SMILESCCS[s+]1nc(C2=CCCN(C)C2)c(-c2ccccc2)n1
InChIInChI=1S/C16H20N3S2/c1-3-20-21-17-15(13-8-5-4-6-9-13)16(18-21)14-10-7-11-19(2)12-14/h4-6,8-10H,3,7,11-12H2,1-2H3/q+1
InChIKeyFIEIKQUFNMBGPF-UHFFFAOYSA-N
XLogP4.13
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium?
The IUPAC name of 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium (CID 172711663) is 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium.
What is the SMILES notation for 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium?
The canonical SMILES for 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium is CCS[s+]1nc(C2=CCCN(C)C2)c(-c2ccccc2)n1.
What is the InChIKey of 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium?
The InChIKey is FIEIKQUFNMBGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N3S2/c1-3-20-21-17-15(13-8-5-4-6-9-13)16(18-21)14-10-7-11-19(2)12-14/h4-6,8-10H,3,7,11-12H2,1-2H3/q+1.
What are the key properties of 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium?
1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium has a molecular weight of 318.49 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-4-phenyl-1,2,5-thiadiazol-1-ium is sourced from PubChem (CID 172711663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).