[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate

C16H19FN6OS2 — CID 71698406

IUPAC[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate
SMILESNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C16H19FN6OS2/c17-13-3-1-12(2-4-13)9-23-10-14(19-20-23)11-26-16(25)22-7-5-21(6-8-22)15(18)24/h1-4,10H,5-9,11H2,(H2,18,24)
InChIKeyYKQQIDSEELZMOJ-UHFFFAOYSA-N
MW394.50 g/mol
LogP1.68
Rot. Bonds4

About [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate

[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate (PubChem CID 71698406) has the molecular formula C16H19FN6OS2 and a molecular weight of 394.50 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate
PubChem CID71698406
Molecular FormulaC16H19FN6OS2
Molecular Weight394.50 g/mol
Exact Mass394.10
IUPAC Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate
SMILESNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C16H19FN6OS2/c17-13-3-1-12(2-4-13)9-23-10-14(19-20-23)11-26-16(25)22-7-5-21(6-8-22)15(18)24/h1-4,10H,5-9,11H2,(H2,18,24)
InChIKeyYKQQIDSEELZMOJ-UHFFFAOYSA-N
XLogP1.68
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 51.68
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-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate (CID 71698406) is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate is NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1.
What is the InChIKey of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate?
The InChIKey is YKQQIDSEELZMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN6OS2/c17-13-3-1-12(2-4-13)9-23-10-14(19-20-23)11-26-16(25)22-7-5-21(6-8-22)15(18)24/h1-4,10H,5-9,11H2,(H2,18,24).
What are the key properties of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate?
[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate has a molecular weight of 394.50 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate is sourced from PubChem (CID 71698406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).