5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide

C13H16N4S2 — CID 63757196

IUPAC5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCc3sccc3C2)c1C(N)=S
InChIInChI=1S/C13H16N4S2/c1-8-11(12(14)18)13(16(2)15-8)17-5-3-10-9(7-17)4-6-19-10/h4,6H,3,5,7H2,1-2H3,(H2,14,18)
InChIKeyYXYUHZBEPLUGFG-UHFFFAOYSA-N
MW292.43 g/mol
LogP1.99
Rot. Bonds2

About 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide

5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63757196) has the molecular formula C13H16N4S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63757196
Molecular FormulaC13H16N4S2
Molecular Weight292.43 g/mol
Exact Mass292.08
IUPAC Name5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(N2CCc3sccc3C2)c1C(N)=S
InChIInChI=1S/C13H16N4S2/c1-8-11(12(14)18)13(16(2)15-8)17-5-3-10-9(7-17)4-6-19-10/h4,6H,3,5,7H2,1-2H3,(H2,14,18)
InChIKeyYXYUHZBEPLUGFG-UHFFFAOYSA-N
XLogP1.99
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide (CID 63757196) is 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(N2CCc3sccc3C2)c1C(N)=S.
What is the InChIKey of 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is YXYUHZBEPLUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S2/c1-8-11(12(14)18)13(16(2)15-8)17-5-3-10-9(7-17)4-6-19-10/h4,6H,3,5,7H2,1-2H3,(H2,14,18).
What are the key properties of 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide?
5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 292.43 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63757196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).