5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide

C13H24N4O2S — CID 63756888

IUPAC5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCCN(c1c(C(N)=S)c(C)nn1C)C(C)COC
InChIInChI=1S/C13H24N4O2S/c1-9(8-19-5)17(6-7-18-4)13-11(12(14)20)10(2)15-16(13)3/h9H,6-8H2,1-5H3,(H2,14,20)
InChIKeyZKXWQECAKWURJR-UHFFFAOYSA-N
MW300.43 g/mol
LogP0.85
Rot. Bonds8

About 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide

5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756888) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756888
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC Name5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCCN(c1c(C(N)=S)c(C)nn1C)C(C)COC
InChIInChI=1S/C13H24N4O2S/c1-9(8-19-5)17(6-7-18-4)13-11(12(14)20)10(2)15-16(13)3/h9H,6-8H2,1-5H3,(H2,14,20)
InChIKeyZKXWQECAKWURJR-UHFFFAOYSA-N
XLogP0.85
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 63756888) is 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide is COCCN(c1c(C(N)=S)c(C)nn1C)C(C)COC.
What is the InChIKey of 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is ZKXWQECAKWURJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-9(8-19-5)17(6-7-18-4)13-11(12(14)20)10(2)15-16(13)3/h9H,6-8H2,1-5H3,(H2,14,20).
What are the key properties of 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 0.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxyethyl(1-methoxypropan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).