N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

C9H11N3S2 — CID 46946468

IUPACN-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1CCC(c2cccs2)=N1
InChIInChI=1S/C9H11N3S2/c1-10-9(13)12-5-4-7(11-12)8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,10,13)
InChIKeyOVBACGOFPLUVSM-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.66
Rot. Bonds1

About N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide

N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 46946468) has the molecular formula C9H11N3S2 and a molecular weight of 225.34 g/mol. Its IUPAC name is N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound NameN-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID46946468
Molecular FormulaC9H11N3S2
Molecular Weight225.34 g/mol
Exact Mass225.04
IUPAC NameN-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESCNC(=S)N1CCC(c2cccs2)=N1
InChIInChI=1S/C9H11N3S2/c1-10-9(13)12-5-4-7(11-12)8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,10,13)
InChIKeyOVBACGOFPLUVSM-UHFFFAOYSA-N
XLogP1.66
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 13143701
3-(4-methoxyphenyl)-N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3143569
N-methyl-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 7944078
2-benzyl-5-thiophen-2-yl-3,4-dihydropyrazole
CID 2824517
3-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 50998327
N-prop-2-enyl-3,5-dithiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 25158089
ethyl 2-(6-oxo-3-thiophen-2-yl-4,5-dihydropyridazin-1-yl)acetate
CID 167767691
[4-(methylaminomethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 119546783
(1S)-N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136318
N-methyl-1-thiophen-2-yl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 5017360
3-(4-fluorophenyl)-N-phenyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide
CID 3748579
[4-(methylaminomethyl)piperidin-1-yl]-(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methanone
CID 119543267

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide (CID 46946468) is N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is CNC(=S)N1CCC(c2cccs2)=N1.
What is the InChIKey of N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is OVBACGOFPLUVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S2/c1-10-9(13)12-5-4-7(11-12)8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,10,13).
What are the key properties of N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide?
N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 225.34 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-thiophen-2-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 46946468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).