3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C12H11N3S3 — CID 11500284

IUPAC3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C12H11N3S3/c13-12(16)15-9(11-4-2-6-18-11)7-8(14-15)10-3-1-5-17-10/h1-6,9H,7H2,(H2,13,16)
InChIKeyXWHXWVILQHORFC-UHFFFAOYSA-N
MW293.44 g/mol
LogP3.20
Rot. Bonds2

About 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 11500284) has the molecular formula C12H11N3S3 and a molecular weight of 293.44 g/mol. Its IUPAC name is 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID11500284
Molecular FormulaC12H11N3S3
Molecular Weight293.44 g/mol
Exact Mass293.01
IUPAC Name3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C12H11N3S3/c13-12(16)15-9(11-4-2-6-18-11)7-8(14-15)10-3-1-5-17-10/h1-6,9H,7H2,(H2,13,16)
InChIKeyXWHXWVILQHORFC-UHFFFAOYSA-N
XLogP3.20
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 11500284) is 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is XWHXWVILQHORFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3S3/c13-12(16)15-9(11-4-2-6-18-11)7-8(14-15)10-3-1-5-17-10/h1-6,9H,7H2,(H2,13,16).
What are the key properties of 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 293.44 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 11500284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).