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

C15H15FN2S2 — CID 29273112

IUPAC4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCc3sccc3C2)c(F)c1
InChIInChI=1S/C15H15FN2S2/c16-13-7-10(15(17)19)1-2-11(13)8-18-5-3-14-12(9-18)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2,(H2,17,19)
InChIKeyKOAGYDXPSYXVOI-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.08
Rot. Bonds3

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

4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide (PubChem CID 29273112) has the molecular formula C15H15FN2S2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide
PubChem CID29273112
Molecular FormulaC15H15FN2S2
Molecular Weight306.43 g/mol
Exact Mass306.07
IUPAC Name4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCc3sccc3C2)c(F)c1
InChIInChI=1S/C15H15FN2S2/c16-13-7-10(15(17)19)1-2-11(13)8-18-5-3-14-12(9-18)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2,(H2,17,19)
InChIKeyKOAGYDXPSYXVOI-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

3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-4-fluorobenzenecarbothioamide
CID 29296572
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluoroaniline
CID 64767664
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)-5-fluorophenyl]methanamine
CID 63288847
3-amino-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)benzamide
CID 43375509
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-5-fluorobenzenecarboximidamide
CID 63290667
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
[3-bromo-4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)phenyl]methanamine
CID 102768916
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide (CID 29273112) is 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(CN2CCc3sccc3C2)c(F)c1.
What is the InChIKey of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide?
The InChIKey is KOAGYDXPSYXVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S2/c16-13-7-10(15(17)19)1-2-11(13)8-18-5-3-14-12(9-18)4-6-20-14/h1-2,4,6-7H,3,5,8-9H2,(H2,17,19).
What are the key properties of 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide?
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-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 4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 29273112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).