2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

C15H17N4S3+ — CID 9321338

IUPAC2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESC[C@H]1c2ccsc2CC[NH+]1Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C15H16N4S3/c1-10-11-5-8-22-12(11)4-6-18(10)9-19-15(20)16-14(17-19)13-3-2-7-21-13/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,16,17,20)/p+1/t10-/m0/s1
InChIKeyZMZOLHFLWMADNJ-JTQLQIEISA-O
MW349.53 g/mol
LogP2.89
Rot. Bonds3

About 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione

2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (PubChem CID 9321338) has the molecular formula C15H17N4S3+ and a molecular weight of 349.53 g/mol. Its IUPAC name is 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
PubChem CID9321338
Molecular FormulaC15H17N4S3+
Molecular Weight349.53 g/mol
Exact Mass349.06
IUPAC Name2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
SMILESC[C@H]1c2ccsc2CC[NH+]1Cn1[nH]c(-c2cccs2)nc1=S
InChIInChI=1S/C15H16N4S3/c1-10-11-5-8-22-12(11)4-6-18(10)9-19-15(20)16-14(17-19)13-3-2-7-21-13/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,16,17,20)/p+1/t10-/m0/s1
InChIKeyZMZOLHFLWMADNJ-JTQLQIEISA-O
XLogP2.89
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.53
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione with MolForge

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Related Compounds

2-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7480093
2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9321339
5-thiophen-2-yl-2-[[(4R)-4-thiophen-2-yl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1H-1,2,4-triazole-3-thione
CID 51568408
2-[[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 9285281
2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 7911294
ethyl 1-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperidin-1-ium-4-carboxylate
CID 7911137
2-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione
CID 92510205
1-methyl-3-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]imidazole-2-thione
CID 9321045
5-cyclopropyl-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
CID 9321252
4-methyl-5-(2-methylphenyl)-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
CID 9321604
[4-[(3-sulfanylidene-5-thiophen-2-yl-1H-1,2,4-triazol-2-yl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 9331101
5-[(4-methoxyphenoxy)methyl]-4-methyl-2-[[(4R)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-1,2,4-triazole-3-thione
CID 9321446

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione (CID 9321338) is 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is C[C@H]1c2ccsc2CC[NH+]1Cn1[nH]c(-c2cccs2)nc1=S.
What is the InChIKey of 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
The InChIKey is ZMZOLHFLWMADNJ-JTQLQIEISA-O. The full InChI is InChI=1S/C15H16N4S3/c1-10-11-5-8-22-12(11)4-6-18(10)9-19-15(20)16-14(17-19)13-3-2-7-21-13/h2-3,5,7-8,10H,4,6,9H2,1H3,(H,16,17,20)/p+1/t10-/m0/s1.
What are the key properties of 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione?
2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione has a molecular weight of 349.53 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-4-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-thiophen-2-yl-1H-1,2,4-triazole-3-thione is sourced from PubChem (CID 9321338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).