[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate

C18H23FN6OS2 — CID 71698331

IUPAC[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate
SMILESCCNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C18H23FN6OS2/c1-2-20-17(26)23-7-9-24(10-8-23)18(27)28-13-15-12-25(22-21-15)11-14-5-3-4-6-16(14)19/h3-6,12H,2,7-11,13H2,1H3,(H,20,26)
InChIKeySXWIUYPTVGIQQR-UHFFFAOYSA-N
MW422.56 g/mol
LogP2.33
Rot. Bonds5

About [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate

[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate (PubChem CID 71698331) has the molecular formula C18H23FN6OS2 and a molecular weight of 422.56 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate
PubChem CID71698331
Molecular FormulaC18H23FN6OS2
Molecular Weight422.56 g/mol
Exact Mass422.14
IUPAC Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate
SMILESCCNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C18H23FN6OS2/c1-2-20-17(26)23-7-9-24(10-8-23)18(27)28-13-15-12-25(22-21-15)11-14-5-3-4-6-16(14)19/h3-6,12H,2,7-11,13H2,1H3,(H,20,26)
InChIKeySXWIUYPTVGIQQR-UHFFFAOYSA-N
XLogP2.33
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate?
The IUPAC name of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate (CID 71698331) is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate is CCNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate?
The InChIKey is SXWIUYPTVGIQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6OS2/c1-2-20-17(26)23-7-9-24(10-8-23)18(27)28-13-15-12-25(22-21-15)11-14-5-3-4-6-16(14)19/h3-6,12H,2,7-11,13H2,1H3,(H,20,26).
What are the key properties of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate?
[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate has a molecular weight of 422.56 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate is sourced from PubChem (CID 71698331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).