2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide

C13H21N3S — CID 65498105

IUPAC2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCCc1c(C)nn(CC2(CC(N)=S)CC2)c1C
InChIInChI=1S/C13H21N3S/c1-4-11-9(2)15-16(10(11)3)8-13(5-6-13)7-12(14)17/h4-8H2,1-3H3,(H2,14,17)
InChIKeyOTZRKMAOHSMPLG-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.52
Rot. Bonds5

About 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide

2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide (PubChem CID 65498105) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide
PubChem CID65498105
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide
SMILESCCc1c(C)nn(CC2(CC(N)=S)CC2)c1C
InChIInChI=1S/C13H21N3S/c1-4-11-9(2)15-16(10(11)3)8-13(5-6-13)7-12(14)17/h4-8H2,1-3H3,(H2,14,17)
InChIKeyOTZRKMAOHSMPLG-UHFFFAOYSA-N
XLogP2.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.52
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 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide (CID 65498105) is 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide is CCc1c(C)nn(CC2(CC(N)=S)CC2)c1C.
What is the InChIKey of 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide?
The InChIKey is OTZRKMAOHSMPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-4-11-9(2)15-16(10(11)3)8-13(5-6-13)7-12(14)17/h4-8H2,1-3H3,(H2,14,17).
What are the key properties of 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide?
2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide has a molecular weight of 251.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65498105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).