1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide

C13H18N4S2 — CID 79493990

IUPAC1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(C)CCc2cccs2)c1C(N)=S
InChIInChI=1S/C13H18N4S2/c1-9-11(12(14)18)13(17(3)15-9)16(2)7-6-10-5-4-8-19-10/h4-5,8H,6-7H2,1-3H3,(H2,14,18)
InChIKeyDPDKKSGDGJYGIX-UHFFFAOYSA-N
MW294.45 g/mol
LogP2.10
Rot. Bonds5

About 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide

1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide (PubChem CID 79493990) has the molecular formula C13H18N4S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide
PubChem CID79493990
Molecular FormulaC13H18N4S2
Molecular Weight294.45 g/mol
Exact Mass294.10
IUPAC Name1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide
SMILESCc1nn(C)c(N(C)CCc2cccs2)c1C(N)=S
InChIInChI=1S/C13H18N4S2/c1-9-11(12(14)18)13(17(3)15-9)16(2)7-6-10-5-4-8-19-10/h4-5,8H,6-7H2,1-3H3,(H2,14,18)
InChIKeyDPDKKSGDGJYGIX-UHFFFAOYSA-N
XLogP2.10
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazol-4-yl]prop-2-enoic acid
CID 79489144
N,1,3-trimethyl-4-[(propan-2-ylamino)methyl]-N-(2-thiophen-2-ylethyl)pyrazol-5-amine
CID 79488921
5-[methyl(2-thiophen-2-ylethyl)amino]pyridine-2-carbothioamide
CID 113320985
2-[ethyl(2-thiophen-2-ylethyl)amino]ethanethioamide
CID 63775676
N'-hydroxy-2,6-dimethyl-4-[methyl(2-thiophen-2-ylethyl)amino]pyridine-3-carboximidamide
CID 81035315
4-(aminomethyl)-N,5,6-trimethyl-N-(2-thiophen-2-ylethyl)pyridazin-3-amine
CID 79470373
5-[cyclopropyl(furan-2-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756890
5-[butyl(ethyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 55241720
6-N-methyl-6-N-(2-thiophen-2-ylethyl)pyridine-2,6-diamine
CID 80652044
4-[(tert-butylamino)methyl]-N,1,3-trimethyl-N-(thiophen-2-ylmethyl)pyrazol-5-amine
CID 63060030
2-[ethyl(thiophen-2-ylmethyl)amino]-4,6-dimethylpyridine-3-carbothioamide
CID 61437514
2-methyl-6-[methyl(thiophen-2-ylmethyl)amino]pyridine-4-carbothioamide
CID 114767240

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide (CID 79493990) is 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide is Cc1nn(C)c(N(C)CCc2cccs2)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide?
The InChIKey is DPDKKSGDGJYGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4S2/c1-9-11(12(14)18)13(17(3)15-9)16(2)7-6-10-5-4-8-19-10/h4-5,8H,6-7H2,1-3H3,(H2,14,18).
What are the key properties of 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide?
1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide has a molecular weight of 294.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[methyl(2-thiophen-2-ylethyl)amino]pyrazole-4-carbothioamide is sourced from PubChem (CID 79493990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).