3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide

C11H12N4S2 — CID 4306238

IUPAC3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(Cc2cccs2)c2c1NCC2
InChIInChI=1S/C11H12N4S2/c12-11(16)15-10-8(3-4-13-10)9(14-15)6-7-2-1-5-17-7/h1-2,5,13H,3-4,6H2,(H2,12,16)
InChIKeyYQLQVXBFJGPYDK-UHFFFAOYSA-N
MW264.38 g/mol
LogP1.60
Rot. Bonds2

About 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide

3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide (PubChem CID 4306238) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
PubChem CID4306238
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(Cc2cccs2)c2c1NCC2
InChIInChI=1S/C11H12N4S2/c12-11(16)15-10-8(3-4-13-10)9(14-15)6-7-2-1-5-17-7/h1-2,5,13H,3-4,6H2,(H2,12,16)
InChIKeyYQLQVXBFJGPYDK-UHFFFAOYSA-N
XLogP1.60
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
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 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The IUPAC name of 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide (CID 4306238) is 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide.
What is the SMILES notation for 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The canonical SMILES for 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide is NC(=S)n1nc(Cc2cccs2)c2c1NCC2.
What is the InChIKey of 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
The InChIKey is YQLQVXBFJGPYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c12-11(16)15-10-8(3-4-13-10)9(14-15)6-7-2-1-5-17-7/h1-2,5,13H,3-4,6H2,(H2,12,16).
What are the key properties of 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide?
3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide has a molecular weight of 264.38 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole-1-carbothioamide is sourced from PubChem (CID 4306238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).