5-methoxy-1,3-dimethylpyrazole-4-carbothioamide

C7H11N3OS — CID 63756722

IUPAC5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C7H11N3OS/c1-4-5(6(8)12)7(11-3)10(2)9-4/h1-3H3,(H2,8,12)
InChIKeyKTMISCRQFJMEQK-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.37
Rot. Bonds2

About 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide

5-methoxy-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756722) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756722
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name5-methoxy-1,3-dimethylpyrazole-4-carbothioamide
SMILESCOc1c(C(N)=S)c(C)nn1C
InChIInChI=1S/C7H11N3OS/c1-4-5(6(8)12)7(11-3)10(2)9-4/h1-3H3,(H2,8,12)
InChIKeyKTMISCRQFJMEQK-UHFFFAOYSA-N
XLogP0.37
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2-methoxyethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63758810
1,3-dimethyl-5-(2,2,2-trifluoroethoxy)pyrazole-4-carbothioamide
CID 63758793
5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 82004264
1,3-dimethyl-5-(1,1,1-trifluoropropan-2-yloxy)pyrazole-4-carbothioamide
CID 66277617
1,3-dimethyl-5-(4-methylpentan-2-yloxy)pyrazole-4-carbothioamide
CID 63758804
5-(4-chlorophenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63750938
5-(4-chloro-3,5-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63752296
5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757074
5-(2-cyclobutylethoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 114157476
5-[4-(hydroxymethyl)phenoxy]-1,3-dimethylpyrazole-4-carbothioamide
CID 63750941
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbothioamide
CID 63751456
5-(2-chloro-4-methylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 55243667

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide (CID 63756722) is 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide is COc1c(C(N)=S)c(C)nn1C.
What is the InChIKey of 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is KTMISCRQFJMEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-4-5(6(8)12)7(11-3)10(2)9-4/h1-3H3,(H2,8,12).
What are the key properties of 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide?
5-methoxy-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 185.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).