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

C10H10N4S2 — CID 4593235

IUPAC3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(-c2ccsc2)c2c1NCC2
InChIInChI=1S/C10H10N4S2/c11-10(15)14-9-7(1-3-12-9)8(13-14)6-2-4-16-5-6/h2,4-5,12H,1,3H2,(H2,11,15)
InChIKeyWMFRZIMNGLQVLP-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.67
Rot. Bonds1

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

3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide (PubChem CID 4593235) has the molecular formula C10H10N4S2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide
PubChem CID4593235
Molecular FormulaC10H10N4S2
Molecular Weight250.35 g/mol
Exact Mass250.03
IUPAC Name3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide
SMILESNC(=S)n1nc(-c2ccsc2)c2c1NCC2
InChIInChI=1S/C10H10N4S2/c11-10(15)14-9-7(1-3-12-9)8(13-14)6-2-4-16-5-6/h2,4-5,12H,1,3H2,(H2,11,15)
InChIKeyWMFRZIMNGLQVLP-UHFFFAOYSA-N
XLogP1.67
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.67
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-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide?
The IUPAC name of 3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide (CID 4593235) is 3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide.
What is the SMILES notation for 3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide?
The canonical SMILES for 3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide is NC(=S)n1nc(-c2ccsc2)c2c1NCC2.
What is the InChIKey of 3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide?
The InChIKey is WMFRZIMNGLQVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S2/c11-10(15)14-9-7(1-3-12-9)8(13-14)6-2-4-16-5-6/h2,4-5,12H,1,3H2,(H2,11,15).
What are the key properties of 3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide?
3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide has a molecular weight of 250.35 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiophen-3-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole-1-carbothioamide is sourced from PubChem (CID 4593235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).