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

C19H25FN6OS2 — CID 71698332

IUPAC[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate
SMILESCC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C19H25FN6OS2/c1-14(2)21-18(27)24-7-9-25(10-8-24)19(28)29-13-16-12-26(23-22-16)11-15-5-3-4-6-17(15)20/h3-6,12,14H,7-11,13H2,1-2H3,(H,21,27)
InChIKeyIBPQKOOIUKUSLS-UHFFFAOYSA-N
MW436.58 g/mol
LogP2.72
Rot. Bonds5

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

[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate (PubChem CID 71698332) has the molecular formula C19H25FN6OS2 and a molecular weight of 436.58 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate
PubChem CID71698332
Molecular FormulaC19H25FN6OS2
Molecular Weight436.58 g/mol
Exact Mass436.15
IUPAC Name[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate
SMILESCC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1
InChIInChI=1S/C19H25FN6OS2/c1-14(2)21-18(27)24-7-9-25(10-8-24)19(28)29-13-16-12-26(23-22-16)11-15-5-3-4-6-17(15)20/h3-6,12,14H,7-11,13H2,1-2H3,(H,21,27)
InChIKeyIBPQKOOIUKUSLS-UHFFFAOYSA-N
XLogP2.72
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 52.72
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-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate?
The IUPAC name of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate (CID 71698332) is [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate is CC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate?
The InChIKey is IBPQKOOIUKUSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6OS2/c1-14(2)21-18(27)24-7-9-25(10-8-24)19(28)29-13-16-12-26(23-22-16)11-15-5-3-4-6-17(15)20/h3-6,12,14H,7-11,13H2,1-2H3,(H,21,27).
What are the key properties of [1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate?
[1-[(2-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate has a molecular weight of 436.58 g/mol, XLogP of 2.72, 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-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate is sourced from PubChem (CID 71698332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).