2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide

C8H13N3S — CID 58127765

IUPAC2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide
SMILESCCc1cc(C)nn1CC(N)=S
InChIInChI=1S/C8H13N3S/c1-3-7-4-6(2)10-11(7)5-8(9)12/h4H,3,5H2,1-2H3,(H2,9,12)
InChIKeyRDXXSGVPEPOZGF-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.04
Rot. Bonds3

About 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide

2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide (PubChem CID 58127765) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide.

Molecular Properties

Compound Name2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide
PubChem CID58127765
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide
SMILESCCc1cc(C)nn1CC(N)=S
InChIInChI=1S/C8H13N3S/c1-3-7-4-6(2)10-11(7)5-8(9)12/h4H,3,5H2,1-2H3,(H2,9,12)
InChIKeyRDXXSGVPEPOZGF-UHFFFAOYSA-N
XLogP1.04
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.04
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

(1,3-Dimethyl-1H-pyrazol-5-yl)methanamine
CID 1257670
2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
CID 1091687
3-(3,5-Dimethyl-1H-pyrazol-1-yl)propan-1-amine
CID 2056783
(1,5-dimethyl-1H-pyrazol-3-yl)methanamine
CID 2776367
3-(3,5-dimethyl-1H-pyrazol-1-yl)piperidine
CID 54592912
1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-amine
CID 6483889
2-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperidine
CID 54592628
2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-amine
CID 3160221
N-[(1,3-Dimethyl-1H-Pyrazol-5-Yl)Methyl]-N-Methylamine
CID 23005845
(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)methanamine
CID 33781805
3,5-Dimethyl-1-Pyrrolidin-3-Yl-1H-Pyrazole
CID 45791129
2-(1,3-Dimethyl-1H-pyrazol-5-YL)ethanamine
CID 53415550

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide?
The IUPAC name of 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide (CID 58127765) is 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide.
What is the SMILES notation for 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide?
The canonical SMILES for 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide is CCc1cc(C)nn1CC(N)=S.
What is the InChIKey of 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide?
The InChIKey is RDXXSGVPEPOZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-3-7-4-6(2)10-11(7)5-8(9)12/h4H,3,5H2,1-2H3,(H2,9,12).
What are the key properties of 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide?
2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide has a molecular weight of 183.28 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-3-methylpyrazol-1-yl)ethanethioamide is sourced from PubChem (CID 58127765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).