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

C19H25FN6OS2 — CID 71698408

IUPAC[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate
SMILESCC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C19H25FN6OS2/c1-14(2)21-18(27)24-7-9-25(10-8-24)19(28)29-13-17-12-26(23-22-17)11-15-3-5-16(20)6-4-15/h3-6,12,14H,7-11,13H2,1-2H3,(H,21,27)
InChIKeyZGPGTSYMMAEGGA-UHFFFAOYSA-N
MW436.58 g/mol
LogP2.72
Rot. Bonds5

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

[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate (PubChem CID 71698408) has the molecular formula C19H25FN6OS2 and a molecular weight of 436.58 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate
PubChem CID71698408
Molecular FormulaC19H25FN6OS2
Molecular Weight436.58 g/mol
Exact Mass436.15
IUPAC Name[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate
SMILESCC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1
InChIInChI=1S/C19H25FN6OS2/c1-14(2)21-18(27)24-7-9-25(10-8-24)19(28)29-13-17-12-26(23-22-17)11-15-3-5-16(20)6-4-15/h3-6,12,14H,7-11,13H2,1-2H3,(H,21,27)
InChIKeyZGPGTSYMMAEGGA-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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Related Compounds

(3aS,4S,6aR)-4-(5-{1-[(3-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl}pentyl)tetrahydro-1H-thieno[3,4-d]imidazol-2(3H)-one
CID 132274779
Tert-butyl 4-[[1-[(2-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 71616357
Tert-butyl 4-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 71616361
(3aS,4S,6aR)-4-[5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 134137856
Tert-butyl 4-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methylsulfanylcarbothioyl]piperazine-1-carboxylate
CID 71652976
[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate
CID 71698331
1-Piperazinecarbodithioic acid, 4-[[(1-methylethyl)amino]carbonyl]-, [1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazol-4-yl]methyl ester
CID 71698332
[1-[(2-Fluorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate
CID 71698333
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 4-carbamoylpiperazine-1-carbodithioate
CID 71698406
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 4-(ethylcarbamoyl)piperazine-1-carbodithioate
CID 71698407
[1-[(4-Fluorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate
CID 71698409
[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl 4-[ethyl(methyl)carbamoyl]piperazine-1-carbodithioate
CID 71698492

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate?
The IUPAC name of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate (CID 71698408) is [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate.
What is the SMILES notation for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate?
The canonical SMILES for [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate is CC(C)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-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate?
The InChIKey is ZGPGTSYMMAEGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6OS2/c1-14(2)21-18(27)24-7-9-25(10-8-24)19(28)29-13-17-12-26(23-22-17)11-15-3-5-16(20)6-4-15/h3-6,12,14H,7-11,13H2,1-2H3,(H,21,27).
What are the key properties of [1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate?
[1-[(4-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-[(4-fluorophenyl)methyl]triazol-4-yl]methyl 4-(propan-2-ylcarbamoyl)piperazine-1-carbodithioate is sourced from PubChem (CID 71698408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).