3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol

C9H14N2S — CID 169454788

IUPAC3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol
SMILESCc1nn(C)c(C)c1C=CCS
InChIInChI=1S/C9H14N2S/c1-7-9(5-4-6-12)8(2)11(3)10-7/h4-5,12H,6H2,1-3H3
InChIKeyZBIFHKQELAWKEN-UHFFFAOYSA-N
MW182.29 g/mol
LogP1.98
Rot. Bonds2

About 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol

3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol (PubChem CID 169454788) has the molecular formula C9H14N2S and a molecular weight of 182.29 g/mol. Its IUPAC name is 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol
PubChem CID169454788
Molecular FormulaC9H14N2S
Molecular Weight182.29 g/mol
Exact Mass182.09
IUPAC Name3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol
SMILESCc1nn(C)c(C)c1C=CCS
InChIInChI=1S/C9H14N2S/c1-7-9(5-4-6-12)8(2)11(3)10-7/h4-5,12H,6H2,1-3H3
InChIKeyZBIFHKQELAWKEN-UHFFFAOYSA-N
XLogP1.98
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-amine
CID 79347675
N-methyl-4-(1,3,5-trimethylpyrazol-4-yl)but-3-en-1-amine
CID 170495407
N-propan-2-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-amine
CID 79347050
S-[4-(1,3,5-trimethylpyrazol-4-yl)but-3-enyl] ethanethioate
CID 170479746
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
(E)-1-piperidin-1-yl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 31462086
(Z)-1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 92966364
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 106671386
1-(3-ethyl-3-hydroxyazetidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 77109519

Frequently Asked Questions

What is the IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol (CID 169454788) is 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol is Cc1nn(C)c(C)c1C=CCS.
What is the InChIKey of 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol?
The InChIKey is ZBIFHKQELAWKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S/c1-7-9(5-4-6-12)8(2)11(3)10-7/h4-5,12H,6H2,1-3H3.
What are the key properties of 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol?
3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol has a molecular weight of 182.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 169454788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).