1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide

C9H16N4O2S2 — CID 55241529

IUPAC1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCS(C)(=O)=O)c1C(N)=S
InChIInChI=1S/C9H16N4O2S2/c1-6-7(8(10)16)9(13(2)12-6)11-4-5-17(3,14)15/h11H,4-5H2,1-3H3,(H2,10,16)
InChIKeyBLFDCBVMWGRFGB-UHFFFAOYSA-N
MW276.39 g/mol
LogP-0.18
Rot. Bonds5

About 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide

1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide (PubChem CID 55241529) has the molecular formula C9H16N4O2S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide
PubChem CID55241529
Molecular FormulaC9H16N4O2S2
Molecular Weight276.39 g/mol
Exact Mass276.07
IUPAC Name1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCCS(C)(=O)=O)c1C(N)=S
InChIInChI=1S/C9H16N4O2S2/c1-6-7(8(10)16)9(13(2)12-6)11-4-5-17(3,14)15/h11H,4-5H2,1-3H3,(H2,10,16)
InChIKeyBLFDCBVMWGRFGB-UHFFFAOYSA-N
XLogP-0.18
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
CID 63756872
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
CID 64575628
5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 113478897
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbonitrile
CID 63758017
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide
CID 113484138
1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide
CID 63758606
1,3-dimethyl-5-(2-pyridin-2-ylethylamino)pyrazole-4-carbothioamide
CID 63758762
1,3-dimethyl-5-(2-pyridin-3-ylethylamino)pyrazole-4-carbothioamide
CID 63758424
5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 114942534
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757710

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide (CID 55241529) is 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NCCS(C)(=O)=O)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide?
The InChIKey is BLFDCBVMWGRFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O2S2/c1-6-7(8(10)16)9(13(2)12-6)11-4-5-17(3,14)15/h11H,4-5H2,1-3H3,(H2,10,16).
What are the key properties of 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide has a molecular weight of 276.39 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 55241529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).