1-phenylethyl pyrazole-1-carbodithioate

C12H12N2S2 — CID 86086367

IUPAC1-phenylethyl pyrazole-1-carbodithioate
SMILESCC(SC(=S)n1cccn1)c1ccccc1
InChIInChI=1S/C12H12N2S2/c1-10(11-6-3-2-4-7-11)16-12(15)14-9-5-8-13-14/h2-10H,1H3
InChIKeyAMZCLRANOBDIRZ-UHFFFAOYSA-N
MW248.38 g/mol
LogP3.51
Rot. Bonds2

About 1-phenylethyl pyrazole-1-carbodithioate

1-phenylethyl pyrazole-1-carbodithioate (PubChem CID 86086367) has the molecular formula C12H12N2S2 and a molecular weight of 248.38 g/mol. Its IUPAC name is 1-phenylethyl pyrazole-1-carbodithioate.

Molecular Properties

Compound Name1-phenylethyl pyrazole-1-carbodithioate
PubChem CID86086367
Molecular FormulaC12H12N2S2
Molecular Weight248.38 g/mol
Exact Mass248.04
IUPAC Name1-phenylethyl pyrazole-1-carbodithioate
SMILESCC(SC(=S)n1cccn1)c1ccccc1
InChIInChI=1S/C12H12N2S2/c1-10(11-6-3-2-4-7-11)16-12(15)14-9-5-8-13-14/h2-10H,1H3
InChIKeyAMZCLRANOBDIRZ-UHFFFAOYSA-N
XLogP3.51
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.38
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] N,N-diethylcarbamodithioate
CID 150585261
butylsulfanyl(1-phenylethylsulfanyl)methanethione
CID 87857320
1-phenylethyl carbamimidothioate;hydrobromide
CID 17385237
S-(1-phenylethyl) 2-oxopropanethioate
CID 88562962
[(1R)-1-[[(1R)-1-phenylethyl]disulfanyl]ethyl]benzene
CID 12525253
2-anilino-1-pyrazol-1-ylpropan-1-one
CID 141299756
[3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbonylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate
CID 161277923
[3,5-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]phenyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[2-methyl-3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate;[3-[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxy]-2,2-bis[2-(pyrazole-1-carbothioylsulfanyl)propanoyloxymethyl]propyl] 2-(pyrazole-1-carbothioylsulfanyl)propanoate
CID 159072180
CID 169432063
CID 169432063
(Z)-1-phenyl-2-pyrazol-1-yloct-1-en-3-one
CID 178068014
(Z)-4-phenyl-3-pyrazol-1-ylbut-3-en-2-one
CID 178067984
1-(1-phenylethyltetrasulfanyl)ethylbenzene
CID 71330817

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl pyrazole-1-carbodithioate?
The IUPAC name of 1-phenylethyl pyrazole-1-carbodithioate (CID 86086367) is 1-phenylethyl pyrazole-1-carbodithioate.
What is the SMILES notation for 1-phenylethyl pyrazole-1-carbodithioate?
The canonical SMILES for 1-phenylethyl pyrazole-1-carbodithioate is CC(SC(=S)n1cccn1)c1ccccc1.
What is the InChIKey of 1-phenylethyl pyrazole-1-carbodithioate?
The InChIKey is AMZCLRANOBDIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2/c1-10(11-6-3-2-4-7-11)16-12(15)14-9-5-8-13-14/h2-10H,1H3.
What are the key properties of 1-phenylethyl pyrazole-1-carbodithioate?
1-phenylethyl pyrazole-1-carbodithioate has a molecular weight of 248.38 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl pyrazole-1-carbodithioate is sourced from PubChem (CID 86086367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).