methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate

C10H16N4O2S — CID 63756872

IUPACmethyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
SMILESCOC(=O)CCNc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C10H16N4O2S/c1-6-8(9(11)17)10(14(2)13-6)12-5-4-7(15)16-3/h12H,4-5H2,1-3H3,(H2,11,17)
InChIKeySIZVQFZLWQXBAU-UHFFFAOYSA-N
MW256.33 g/mol
LogP0.34
Rot. Bonds5

About methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate

methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate (PubChem CID 63756872) has the molecular formula C10H16N4O2S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
PubChem CID63756872
Molecular FormulaC10H16N4O2S
Molecular Weight256.33 g/mol
Exact Mass256.10
IUPAC Namemethyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate
SMILESCOC(=O)CCNc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C10H16N4O2S/c1-6-8(9(11)17)10(14(2)13-6)12-5-4-7(15)16-3/h12H,4-5H2,1-3H3,(H2,11,17)
InChIKeySIZVQFZLWQXBAU-UHFFFAOYSA-N
XLogP0.34
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 50.34
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

ethyl 4-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]butanoate
CID 64575628
1,3-dimethyl-5-(2-methylsulfonylethylamino)pyrazole-4-carbothioamide
CID 55241529
5-[3-(dimethylamino)propylamino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63756859
5-(2-cyclobutylethylamino)-1,3-dimethylpyrazole-4-carbothioamide
CID 113478897
1,3-dimethyl-5-(3-phenoxypropylamino)pyrazole-4-carbothioamide
CID 63758606
1,3-dimethyl-5-[(3-methyl-2-propan-2-ylbutyl)amino]pyrazole-4-carbothioamide
CID 102906266
5-[(2-ethoxy-2-methylpropyl)amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 114942534
1,3-dimethyl-5-(2-methylsulfinylpropylamino)pyrazole-4-carbothioamide
CID 113484138
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-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-1,3-dimethylpyrazole-4-carbothioamide
CID 63757710
methyl 3-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]propanoate
CID 66015783

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate?
The IUPAC name of methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate (CID 63756872) is methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate?
The canonical SMILES for methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate is COC(=O)CCNc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate?
The InChIKey is SIZVQFZLWQXBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S/c1-6-8(9(11)17)10(14(2)13-6)12-5-4-7(15)16-3/h12H,4-5H2,1-3H3,(H2,11,17).
What are the key properties of methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate?
methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate has a molecular weight of 256.33 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-carbamothioyl-1,3-dimethylpyrazol-5-yl)amino]propanoate is sourced from PubChem (CID 63756872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).