3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide

C11H12N4S2 — CID 3589239

IUPAC3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide
SMILESCc1csc(-c2nn(C(N)=S)c3c2CCN3)c1
InChIInChI=1S/C11H12N4S2/c1-6-4-8(17-5-6)9-7-2-3-13-10(7)15(14-9)11(12)16/h4-5,13H,2-3H2,1H3,(H2,12,16)
InChIKeyCFMMCOSMOPQIMO-UHFFFAOYSA-N
MW264.38 g/mol
LogP1.98
Rot. Bonds1

About 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide

3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide (PubChem CID 3589239) has the molecular formula C11H12N4S2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide
PubChem CID3589239
Molecular FormulaC11H12N4S2
Molecular Weight264.38 g/mol
Exact Mass264.05
IUPAC Name3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide
SMILESCc1csc(-c2nn(C(N)=S)c3c2CCN3)c1
InChIInChI=1S/C11H12N4S2/c1-6-4-8(17-5-6)9-7-2-3-13-10(7)15(14-9)11(12)16/h4-5,13H,2-3H2,1H3,(H2,12,16)
InChIKeyCFMMCOSMOPQIMO-UHFFFAOYSA-N
XLogP1.98
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 51.98
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-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide?
The IUPAC name of 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide (CID 3589239) is 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide.
What is the SMILES notation for 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide?
The canonical SMILES for 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide is Cc1csc(-c2nn(C(N)=S)c3c2CCN3)c1.
What is the InChIKey of 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide?
The InChIKey is CFMMCOSMOPQIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4S2/c1-6-4-8(17-5-6)9-7-2-3-13-10(7)15(14-9)11(12)16/h4-5,13H,2-3H2,1H3,(H2,12,16).
What are the key properties of 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide?
3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide has a molecular weight of 264.38 g/mol, XLogP of 1.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide is sourced from PubChem (CID 3589239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).