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

C12H22N4OS — CID 82951085

IUPAC5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCCN(c1c(C(N)=S)c(C)nn1C)C(C)C
InChIInChI=1S/C12H22N4OS/c1-8(2)16(6-7-17-5)12-10(11(13)18)9(3)14-15(12)4/h8H,6-7H2,1-5H3,(H2,13,18)
InChIKeyQXRVQBGIMCDGLN-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.22
Rot. Bonds6

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

5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 82951085) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID82951085
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOCCN(c1c(C(N)=S)c(C)nn1C)C(C)C
InChIInChI=1S/C12H22N4OS/c1-8(2)16(6-7-17-5)12-10(11(13)18)9(3)14-15(12)4/h8H,6-7H2,1-5H3,(H2,13,18)
InChIKeyQXRVQBGIMCDGLN-UHFFFAOYSA-N
XLogP1.22
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide (CID 82951085) is 5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide is COCCN(c1c(C(N)=S)c(C)nn1C)C(C)C.
What is the InChIKey of 5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is QXRVQBGIMCDGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-8(2)16(6-7-17-5)12-10(11(13)18)9(3)14-15(12)4/h8H,6-7H2,1-5H3,(H2,13,18).
What are the key properties of 5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide?
5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 270.40 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxyethyl(propan-2-yl)amino]-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 82951085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).