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

C15H15FN2S2 — CID 29296572

IUPAC3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(CN2CCc3sccc3C2)c1
InChIInChI=1S/C15H15FN2S2/c16-13-2-1-10(15(17)19)7-12(13)9-18-5-3-14-11(8-18)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2,(H2,17,19)
InChIKeyONPXPIVDOIVIBG-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.08
Rot. Bonds3

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

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide (PubChem CID 29296572) has the molecular formula C15H15FN2S2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide
PubChem CID29296572
Molecular FormulaC15H15FN2S2
Molecular Weight306.43 g/mol
Exact Mass306.07
IUPAC Name3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(F)c(CN2CCc3sccc3C2)c1
InChIInChI=1S/C15H15FN2S2/c16-13-2-1-10(15(17)19)7-12(13)9-18-5-3-14-11(8-18)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2,(H2,17,19)
InChIKeyONPXPIVDOIVIBG-UHFFFAOYSA-N
XLogP3.08
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide
CID 29273112
5-[(2-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 3042998
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluoroaniline
CID 64767664
3-amino-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzamide
CID 43375509
[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-fluorophenyl]methanamine
CID 63288847
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-fluorobenzenecarboximidamide
CID 63290667
3-[(2-ethylmorpholin-4-yl)methyl]-4-fluorobenzenecarbothioamide
CID 43562689
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673
5-[(2-chlorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine;hydron;chloride
CID 657310
1-(4-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethanone
CID 62023511

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide (CID 29296572) is 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide is NC(=S)c1ccc(F)c(CN2CCc3sccc3C2)c1.
What is the InChIKey of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide?
The InChIKey is ONPXPIVDOIVIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S2/c16-13-2-1-10(15(17)19)7-12(13)9-18-5-3-14-11(8-18)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2,(H2,17,19).
What are the key properties of 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide?
3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 29296572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).