6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one

C22H41N3OS — CID 139232075

IUPAC6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCCCCCCCCCCCCCCCCC/N=C1\CC(=O)NC(=S)N1
InChIInChI=1S/C22H41N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-21(26)25-22(27)24-20/h2-19H2,1H3,(H2,23,24,25,26,27)
InChIKeyPZTPFNXKCKMXAZ-UHFFFAOYSA-N
MW395.66 g/mol
LogP6.04
Rot. Bonds17

About 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one

6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 139232075) has the molecular formula C22H41N3OS and a molecular weight of 395.66 g/mol. Its IUPAC name is 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID139232075
Molecular FormulaC22H41N3OS
Molecular Weight395.66 g/mol
Exact Mass395.30
IUPAC Name6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one
SMILESCCCCCCCCCCCCCCCCCC/N=C1\CC(=O)NC(=S)N1
InChIInChI=1S/C22H41N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-21(26)25-22(27)24-20/h2-19H2,1H3,(H2,23,24,25,26,27)
InChIKeyPZTPFNXKCKMXAZ-UHFFFAOYSA-N
XLogP6.04
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.66
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-pentylimino-1,3-oxazolidin-4-one
CID 136954888
3-octan-2-ylidene-5-sulfanylidenepyrrolidin-2-one
CID 90896354
3-heptylidenepyrrolidine-2,5-dione
CID 141176728
5-ethyl-5-pentyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033572
CID 101192415
CID 101192415
4-butyl-4-methylazetidin-2-one
CID 100957433
5-octan-2-yl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4612214
2-methylprop-2-enoic acid;2-sulfanylidene-1,3-diazinane-4,6-dione
CID 88695554
5-prop-2-enyl-2-sulfanylidene-5-tetradecyl-1,3-diazinane-4,6-dione
CID 3032767
1-pentyl-2-sulfanylideneimidazolidin-4-one
CID 87319308
1-thionitrosodecane
CID 87353659
4-N,6-N-dibutyl-1,2,3,5-tetrazinane-4,6-diimine
CID 163513706

Frequently Asked Questions

What is the IUPAC name of 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one (CID 139232075) is 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one is CCCCCCCCCCCCCCCCCC/N=C1\CC(=O)NC(=S)N1.
What is the InChIKey of 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is PZTPFNXKCKMXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20-19-21(26)25-22(27)24-20/h2-19H2,1H3,(H2,23,24,25,26,27).
What are the key properties of 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one?
6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 395.66 g/mol, XLogP of 6.04, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octadecylimino-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 139232075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).