N-prop-2-enylpyrazole-1-carbothioamide

C7H9N3S — CID 43835923

IUPACN-prop-2-enylpyrazole-1-carbothioamide
SMILESC=CCNC(=S)n1cccn1
InChIInChI=1S/C7H9N3S/c1-2-4-8-7(11)10-6-3-5-9-10/h2-3,5-6H,1,4H2,(H,8,11)
InChIKeyXOOVFRFPKSJWLY-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.79
Rot. Bonds2

About N-prop-2-enylpyrazole-1-carbothioamide

N-prop-2-enylpyrazole-1-carbothioamide (PubChem CID 43835923) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is N-prop-2-enylpyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-prop-2-enylpyrazole-1-carbothioamide
PubChem CID43835923
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC NameN-prop-2-enylpyrazole-1-carbothioamide
SMILESC=CCNC(=S)n1cccn1
InChIInChI=1S/C7H9N3S/c1-2-4-8-7(11)10-6-3-5-9-10/h2-3,5-6H,1,4H2,(H,8,11)
InChIKeyXOOVFRFPKSJWLY-UHFFFAOYSA-N
XLogP0.79
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enylpyrazole-1-carbothioamide?
The IUPAC name of N-prop-2-enylpyrazole-1-carbothioamide (CID 43835923) is N-prop-2-enylpyrazole-1-carbothioamide.
What is the SMILES notation for N-prop-2-enylpyrazole-1-carbothioamide?
The canonical SMILES for N-prop-2-enylpyrazole-1-carbothioamide is C=CCNC(=S)n1cccn1.
What is the InChIKey of N-prop-2-enylpyrazole-1-carbothioamide?
The InChIKey is XOOVFRFPKSJWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c1-2-4-8-7(11)10-6-3-5-9-10/h2-3,5-6H,1,4H2,(H,8,11).
What are the key properties of N-prop-2-enylpyrazole-1-carbothioamide?
N-prop-2-enylpyrazole-1-carbothioamide has a molecular weight of 167.24 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enylpyrazole-1-carbothioamide is sourced from PubChem (CID 43835923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).