N-ethyl-3-methylpyrazole-1-carbothioamide

C7H11N3S — CID 728304

IUPACN-ethyl-3-methylpyrazole-1-carbothioamide
SMILESCCNC(=S)n1ccc(C)n1
InChIInChI=1S/C7H11N3S/c1-3-8-7(11)10-5-4-6(2)9-10/h4-5H,3H2,1-2H3,(H,8,11)
InChIKeyUIWJCBCTURUZFN-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.93
Rot. Bonds1

About N-ethyl-3-methylpyrazole-1-carbothioamide

N-ethyl-3-methylpyrazole-1-carbothioamide (PubChem CID 728304) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is N-ethyl-3-methylpyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-3-methylpyrazole-1-carbothioamide
PubChem CID728304
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC NameN-ethyl-3-methylpyrazole-1-carbothioamide
SMILESCCNC(=S)n1ccc(C)n1
InChIInChI=1S/C7H11N3S/c1-3-8-7(11)10-5-4-6(2)9-10/h4-5H,3H2,1-2H3,(H,8,11)
InChIKeyUIWJCBCTURUZFN-UHFFFAOYSA-N
XLogP0.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.93
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 N-ethyl-3-methylpyrazole-1-carbothioamide?
The IUPAC name of N-ethyl-3-methylpyrazole-1-carbothioamide (CID 728304) is N-ethyl-3-methylpyrazole-1-carbothioamide.
What is the SMILES notation for N-ethyl-3-methylpyrazole-1-carbothioamide?
The canonical SMILES for N-ethyl-3-methylpyrazole-1-carbothioamide is CCNC(=S)n1ccc(C)n1.
What is the InChIKey of N-ethyl-3-methylpyrazole-1-carbothioamide?
The InChIKey is UIWJCBCTURUZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c1-3-8-7(11)10-5-4-6(2)9-10/h4-5H,3H2,1-2H3,(H,8,11).
What are the key properties of N-ethyl-3-methylpyrazole-1-carbothioamide?
N-ethyl-3-methylpyrazole-1-carbothioamide has a molecular weight of 169.25 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methylpyrazole-1-carbothioamide is sourced from PubChem (CID 728304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).