3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C12H11N3OS2 — CID 3304967

IUPAC3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C12H11N3OS2/c13-12(17)15-9(10-3-1-5-16-10)7-8(14-15)11-4-2-6-18-11/h1-6,9H,7H2,(H2,13,17)
InChIKeyOLPYJOUDPZALJL-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.74
Rot. Bonds2

About 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 3304967) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID3304967
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESNC(=S)N1N=C(c2cccs2)CC1c1ccco1
InChIInChI=1S/C12H11N3OS2/c13-12(17)15-9(10-3-1-5-16-10)7-8(14-15)11-4-2-6-18-11/h1-6,9H,7H2,(H2,13,17)
InChIKeyOLPYJOUDPZALJL-UHFFFAOYSA-N
XLogP2.74
TPSA54.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.74
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-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 3304967) is 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is NC(=S)N1N=C(c2cccs2)CC1c1ccco1.
What is the InChIKey of 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is OLPYJOUDPZALJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3OS2/c13-12(17)15-9(10-3-1-5-16-10)7-8(14-15)11-4-2-6-18-11/h1-6,9H,7H2,(H2,13,17).
What are the key properties of 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 277.37 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 3304967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).