3-ethyl-5-propylpyrazole-3-carbothioamide

C9H15N3S — CID 123386567

IUPAC3-ethyl-5-propylpyrazole-3-carbothioamide
SMILESCCCC1=CC(CC)(C(N)=S)N=N1
InChIInChI=1S/C9H15N3S/c1-3-5-7-6-9(4-2,8(10)13)12-11-7/h6H,3-5H2,1-2H3,(H2,10,13)
InChIKeyWCOSHMXFUYWEAM-UHFFFAOYSA-N
MW197.31 g/mol
LogP2.57
Rot. Bonds4

About 3-ethyl-5-propylpyrazole-3-carbothioamide

3-ethyl-5-propylpyrazole-3-carbothioamide (PubChem CID 123386567) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is 3-ethyl-5-propylpyrazole-3-carbothioamide.

Molecular Properties

Compound Name3-ethyl-5-propylpyrazole-3-carbothioamide
PubChem CID123386567
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC Name3-ethyl-5-propylpyrazole-3-carbothioamide
SMILESCCCC1=CC(CC)(C(N)=S)N=N1
InChIInChI=1S/C9H15N3S/c1-3-5-7-6-9(4-2,8(10)13)12-11-7/h6H,3-5H2,1-2H3,(H2,10,13)
InChIKeyWCOSHMXFUYWEAM-UHFFFAOYSA-N
XLogP2.57
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 52.57
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-ethyl-5-propylpyrazole-3-carbothioamide?
The IUPAC name of 3-ethyl-5-propylpyrazole-3-carbothioamide (CID 123386567) is 3-ethyl-5-propylpyrazole-3-carbothioamide.
What is the SMILES notation for 3-ethyl-5-propylpyrazole-3-carbothioamide?
The canonical SMILES for 3-ethyl-5-propylpyrazole-3-carbothioamide is CCCC1=CC(CC)(C(N)=S)N=N1.
What is the InChIKey of 3-ethyl-5-propylpyrazole-3-carbothioamide?
The InChIKey is WCOSHMXFUYWEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-3-5-7-6-9(4-2,8(10)13)12-11-7/h6H,3-5H2,1-2H3,(H2,10,13).
What are the key properties of 3-ethyl-5-propylpyrazole-3-carbothioamide?
3-ethyl-5-propylpyrazole-3-carbothioamide has a molecular weight of 197.31 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-propylpyrazole-3-carbothioamide is sourced from PubChem (CID 123386567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).