1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one

C21H31FN4OS — CID 4661201

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one
SMILESCC1CC(C)(C)NC(=S)N1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN4OS/c1-16-15-21(2,3)23-20(28)26(16)10-4-5-19(27)25-13-11-24(12-14-25)18-8-6-17(22)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,23,28)
InChIKeyIXFVKTAHLYUJGO-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.00
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one

1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one (PubChem CID 4661201) has the molecular formula C21H31FN4OS and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one
PubChem CID4661201
Molecular FormulaC21H31FN4OS
Molecular Weight406.57 g/mol
Exact Mass406.22
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one
SMILESCC1CC(C)(C)NC(=S)N1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN4OS/c1-16-15-21(2,3)23-20(28)26(16)10-4-5-19(27)25-13-11-24(12-14-25)18-8-6-17(22)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,23,28)
InChIKeyIXFVKTAHLYUJGO-UHFFFAOYSA-N
XLogP3.00
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one (CID 4661201) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one is CC1CC(C)(C)NC(=S)N1CCCC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one?
The InChIKey is IXFVKTAHLYUJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4OS/c1-16-15-21(2,3)23-20(28)26(16)10-4-5-19(27)25-13-11-24(12-14-25)18-8-6-17(22)7-9-18/h6-9,16H,4-5,10-15H2,1-3H3,(H,23,28).
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one?
1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one has a molecular weight of 406.57 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-4-(4,4,6-trimethyl-2-sulfanylidene-1,3-diazinan-1-yl)butan-1-one is sourced from PubChem (CID 4661201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).