N,5-diethyl-4-methylpyrazole-1-carbothioamide

C9H15N3S — CID 123504763

IUPACN,5-diethyl-4-methylpyrazole-1-carbothioamide
SMILESCCNC(=S)n1ncc(C)c1CC
InChIInChI=1S/C9H15N3S/c1-4-8-7(3)6-11-12(8)9(13)10-5-2/h6H,4-5H2,1-3H3,(H,10,13)
InChIKeyANVJWVZSFJLIFM-UHFFFAOYSA-N
MW197.31 g/mol
LogP1.50
Rot. Bonds2

About N,5-diethyl-4-methylpyrazole-1-carbothioamide

N,5-diethyl-4-methylpyrazole-1-carbothioamide (PubChem CID 123504763) has the molecular formula C9H15N3S and a molecular weight of 197.31 g/mol. Its IUPAC name is N,5-diethyl-4-methylpyrazole-1-carbothioamide.

Molecular Properties

Compound NameN,5-diethyl-4-methylpyrazole-1-carbothioamide
PubChem CID123504763
Molecular FormulaC9H15N3S
Molecular Weight197.31 g/mol
Exact Mass197.10
IUPAC NameN,5-diethyl-4-methylpyrazole-1-carbothioamide
SMILESCCNC(=S)n1ncc(C)c1CC
InChIInChI=1S/C9H15N3S/c1-4-8-7(3)6-11-12(8)9(13)10-5-2/h6H,4-5H2,1-3H3,(H,10,13)
InChIKeyANVJWVZSFJLIFM-UHFFFAOYSA-N
XLogP1.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.31
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,5-diethyl-4-methylpyrazole-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,5-diethyl-4-methylpyrazole-1-carbothioamide?
The IUPAC name of N,5-diethyl-4-methylpyrazole-1-carbothioamide (CID 123504763) is N,5-diethyl-4-methylpyrazole-1-carbothioamide.
What is the SMILES notation for N,5-diethyl-4-methylpyrazole-1-carbothioamide?
The canonical SMILES for N,5-diethyl-4-methylpyrazole-1-carbothioamide is CCNC(=S)n1ncc(C)c1CC.
What is the InChIKey of N,5-diethyl-4-methylpyrazole-1-carbothioamide?
The InChIKey is ANVJWVZSFJLIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3S/c1-4-8-7(3)6-11-12(8)9(13)10-5-2/h6H,4-5H2,1-3H3,(H,10,13).
What are the key properties of N,5-diethyl-4-methylpyrazole-1-carbothioamide?
N,5-diethyl-4-methylpyrazole-1-carbothioamide has a molecular weight of 197.31 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-diethyl-4-methylpyrazole-1-carbothioamide is sourced from PubChem (CID 123504763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).