3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide

C10H17N3S — CID 61226762

IUPAC3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide
SMILESCc1nn(C(C)CC(N)=S)c(C)c1C
InChIInChI=1S/C10H17N3S/c1-6(5-10(11)14)13-9(4)7(2)8(3)12-13/h6H,5H2,1-4H3,(H2,11,14)
InChIKeyGBNCCPUOBKDSEJ-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.05
Rot. Bonds3

About 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide

3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide (PubChem CID 61226762) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide.

Molecular Properties

Compound Name3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide
PubChem CID61226762
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC Name3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide
SMILESCc1nn(C(C)CC(N)=S)c(C)c1C
InChIInChI=1S/C10H17N3S/c1-6(5-10(11)14)13-9(4)7(2)8(3)12-13/h6H,5H2,1-4H3,(H2,11,14)
InChIKeyGBNCCPUOBKDSEJ-UHFFFAOYSA-N
XLogP2.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide?
The IUPAC name of 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide (CID 61226762) is 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide.
What is the SMILES notation for 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide?
The canonical SMILES for 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide is Cc1nn(C(C)CC(N)=S)c(C)c1C.
What is the InChIKey of 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide?
The InChIKey is GBNCCPUOBKDSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-6(5-10(11)14)13-9(4)7(2)8(3)12-13/h6H,5H2,1-4H3,(H2,11,14).
What are the key properties of 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide?
3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide has a molecular weight of 211.33 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,5-trimethylpyrazol-1-yl)butanethioamide is sourced from PubChem (CID 61226762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).