3-(3,5-dimethylpyrazol-1-yl)butanethioamide

C9H15N3S — CID 60915402

IUPAC3-(3,5-dimethylpyrazol-1-yl)butanethioamide
SMILESCc1cc(C)n(C(C)CC(N)=S)n1
InChIInChI=1S/C9H15N3S/c1-6-4-7(2)12(11-6)8(3)5-9(10)13/h4,8H,5H2,1-3H3,(H2,10,13)
InChIKeyMHRHZRJAEGFPMG-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.74
Rot. Bonds3

About 3-(3,5-dimethylpyrazol-1-yl)butanethioamide

3-(3,5-dimethylpyrazol-1-yl)butanethioamide (PubChem CID 60915402) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)butanethioamide
PubChem CID60915402
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)butanethioamide
SMILESCc1cc(C)n(C(C)CC(N)=S)n1
InChIInChI=1S/C9H15N3S/c1-6-4-7(2)12(11-6)8(3)5-9(10)13/h4,8H,5H2,1-3H3,(H2,10,13)
InChIKeyMHRHZRJAEGFPMG-UHFFFAOYSA-N
XLogP1.74
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 130652830
3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide
CID 61226762
1-(3,5-dimethylpyrazol-1-yl)ethanol
CID 70567807
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-3-methylbutanoic acid
CID 119169990
N-(3,4-dimethoxyphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 46339574
N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropan-2-amine
CID 62448342
(3S)-3-(3,5-dimethylpyrazol-1-yl)-N-[(4-methylphenyl)methyl]butanamide
CID 92693207
2-[3-(3,5-dimethylpyrazol-1-yl)butanoylamino]-2-methylbutanoic acid
CID 119199177
1-(1-bromoethyl)-3,5-dimethylpyrazole
CID 86146803
3,5-dimethyl-1-(2-methylpentan-3-yl)pyrazole
CID 91218954
(3R)-N-(2,5-dimethylphenyl)-3-(3,5-dimethylpyrazol-1-yl)butanamide
CID 92693220
1-[3-(azepane-1-carbonyl)piperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)butan-1-one
CID 46957824

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)butanethioamide?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)butanethioamide (CID 60915402) is 3-(3,5-dimethylpyrazol-1-yl)butanethioamide.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)butanethioamide?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)butanethioamide is Cc1cc(C)n(C(C)CC(N)=S)n1.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)butanethioamide?
The InChIKey is MHRHZRJAEGFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-6-4-7(2)12(11-6)8(3)5-9(10)13/h4,8H,5H2,1-3H3,(H2,10,13).
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)butanethioamide?
3-(3,5-dimethylpyrazol-1-yl)butanethioamide has a molecular weight of 197.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)butanethioamide is sourced from PubChem (CID 60915402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).