3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione

C15H14N2S3 — CID 26031352

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1CN1CCc2sccc2C1
InChIInChI=1S/C15H14N2S3/c18-15-17(12-3-1-2-4-14(12)20-15)10-16-7-5-13-11(9-16)6-8-19-13/h1-4,6,8H,5,7,9-10H2
InChIKeyRYVAHHCVJVPFDR-UHFFFAOYSA-N
MW318.49 g/mol
LogP4.51
Rot. Bonds2

About 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione (PubChem CID 26031352) has the molecular formula C15H14N2S3 and a molecular weight of 318.49 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione
PubChem CID26031352
Molecular FormulaC15H14N2S3
Molecular Weight318.49 g/mol
Exact Mass318.03
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione
SMILESS=c1sc2ccccc2n1CN1CCc2sccc2C1
InChIInChI=1S/C15H14N2S3/c18-15-17(12-3-1-2-4-14(12)20-15)10-16-7-5-13-11(9-16)6-8-19-13/h1-4,6,8H,5,7,9-10H2
InChIKeyRYVAHHCVJVPFDR-UHFFFAOYSA-N
XLogP4.51
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-dimethylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 176622093
5-(3-phenylpropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 52551128
6-bromo-3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzoxazol-2-one
CID 36697872
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-methyl-1,3-benzoxazol-2-one
CID 60528456
5-(3-iodopropyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 130634537
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)cyclohexan-1-amine
CID 54928022
5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 3042998
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
2-(2-sulfanylidene-1,3-benzothiazol-3-yl)acetaldehyde
CID 174646789
5-(2-chloroprop-2-enyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 130636672
5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydron;chloride
CID 657310
5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydron;methanol;2-thiophen-2-ylethanamine
CID 161113281

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione (CID 26031352) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione is S=c1sc2ccccc2n1CN1CCc2sccc2C1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione?
The InChIKey is RYVAHHCVJVPFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S3/c18-15-17(12-3-1-2-4-14(12)20-15)10-16-7-5-13-11(9-16)6-8-19-13/h1-4,6,8H,5,7,9-10H2.
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione?
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione has a molecular weight of 318.49 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1,3-benzothiazole-2-thione is sourced from PubChem (CID 26031352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).