2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

C16H22N4S2 — CID 9321146

IUPAC2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESC[C@@H]1c2ccsc2CCN1Cn1nc2n(c1=S)CCCCC2
InChIInChI=1S/C16H22N4S2/c1-12-13-7-10-22-14(13)6-9-18(12)11-20-16(21)19-8-4-2-3-5-15(19)17-20/h7,10,12H,2-6,8-9,11H2,1H3/t12-/m1/s1
InChIKeyNXAXZGRAJOQXGP-GFCCVEGCSA-N
MW334.51 g/mol
LogP3.78
Rot. Bonds2

About 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione

2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (PubChem CID 9321146) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.

Molecular Properties

Compound Name2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
PubChem CID9321146
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC Name2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
SMILESC[C@@H]1c2ccsc2CCN1Cn1nc2n(c1=S)CCCCC2
InChIInChI=1S/C16H22N4S2/c1-12-13-7-10-22-14(13)6-9-18(12)11-20-16(21)19-8-4-2-3-5-15(19)17-20/h7,10,12H,2-6,8-9,11H2,1H3/t12-/m1/s1
InChIKeyNXAXZGRAJOQXGP-GFCCVEGCSA-N
XLogP3.78
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione with MolForge

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Related Compounds

2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 17451006
4-methyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(2-methylphenyl)-1,2,4-triazole-3-thione
CID 9321608
1-methyl-3-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]imidazole-2-thione
CID 9321046
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-4-phenyl-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 40686903
5-benzyl-3-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9321348
1-(4-methoxyphenyl)-4-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]tetrazole-5-thione
CID 9321093
1-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]cyclohexan-1-amine
CID 55008611
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
2-[(4-phenylpiperazin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione
CID 31581228
2-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetonitrile
CID 60699782
5,6-dimethyl-2-[[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-3-oxopyridazine-4-carbonitrile
CID 9321756
2-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]phthalazin-1-one
CID 42889483

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The IUPAC name of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione (CID 9321146) is 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione.
What is the SMILES notation for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The canonical SMILES for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is C[C@@H]1c2ccsc2CCN1Cn1nc2n(c1=S)CCCCC2.
What is the InChIKey of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
The InChIKey is NXAXZGRAJOQXGP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22N4S2/c1-12-13-7-10-22-14(13)6-9-18(12)11-20-16(21)19-8-4-2-3-5-15(19)17-20/h7,10,12H,2-6,8-9,11H2,1H3/t12-/m1/s1.
What are the key properties of 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione?
2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione has a molecular weight of 334.51 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-thione is sourced from PubChem (CID 9321146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).