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

C10H18N4OS2 — CID 113484138

IUPAC1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC(C)S(C)=O)c1C(N)=S
InChIInChI=1S/C10H18N4OS2/c1-6(17(4)15)5-12-10-8(9(11)16)7(2)13-14(10)3/h6,12H,5H2,1-4H3,(H2,11,16)
InChIKeyZISCUVWKDJEVEQ-UHFFFAOYSA-N
MW274.42 g/mol
LogP0.54
Rot. Bonds5

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

1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide (PubChem CID 113484138) has the molecular formula C10H18N4OS2 and a molecular weight of 274.42 g/mol. Its IUPAC name is 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide.

Molecular Properties

Compound Name1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide
PubChem CID113484138
Molecular FormulaC10H18N4OS2
Molecular Weight274.42 g/mol
Exact Mass274.09
IUPAC Name1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide
SMILESCc1nn(C)c(NCC(C)S(C)=O)c1C(N)=S
InChIInChI=1S/C10H18N4OS2/c1-6(17(4)15)5-12-10-8(9(11)16)7(2)13-14(10)3/h6,12H,5H2,1-4H3,(H2,11,16)
InChIKeyZISCUVWKDJEVEQ-UHFFFAOYSA-N
XLogP0.54
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.42
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
5-(butan-2-ylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756143
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide
CID 55241529
methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
CID 63756872
3-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-2-methylpropanoic acid
CID 63756272
5-(2-aminobutylamino)-1,3-dimethylpyrazole-4-carboxamide
CID 63757522
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
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
ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
CID 64575628
1,3-dimethyl-5-(thiolan-2-ylmethylamino)pyrazole-4-carbothioamide
CID 80585623
5-[(4-chlorophenyl)methylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756519

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide?
The IUPAC name of 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide (CID 113484138) is 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide.
What is the SMILES notation for 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide?
The canonical SMILES for 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide is Cc1nn(C)c(NCC(C)S(C)=O)c1C(N)=S.
What is the InChIKey of 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide?
The InChIKey is ZISCUVWKDJEVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS2/c1-6(17(4)15)5-12-10-8(9(11)16)7(2)13-14(10)3/h6,12H,5H2,1-4H3,(H2,11,16).
What are the key properties of 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide?
1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide has a molecular weight of 274.42 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide is sourced from PubChem (CID 113484138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).