1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C30H46N4O4S2 — CID 90956861

IUPAC1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCN1C(=O)C(=CC=Cc2c(O)n(C)c(=S)n(CCCCCC)c2=O)C(=O)N(CCCCCC)C1=S
InChIInChI=1S/C30H46N4O4S2/c1-5-8-11-14-20-32-26(36)23(25(35)31(4)29(32)39)18-17-19-24-27(37)33(21-15-12-9-6-2)30(40)34(28(24)38)22-16-13-10-7-3/h17-19,35H,5-16,20-22H2,1-4H3
InChIKeyPKEDRKBYBXVHLF-UHFFFAOYSA-N
MW590.86 g/mol
LogP6.26
Rot. Bonds17

About 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90956861) has the molecular formula C30H46N4O4S2 and a molecular weight of 590.86 g/mol. Its IUPAC name is 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90956861
Molecular FormulaC30H46N4O4S2
Molecular Weight590.86 g/mol
Exact Mass590.30
IUPAC Name1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCCCCN1C(=O)C(=CC=Cc2c(O)n(C)c(=S)n(CCCCCC)c2=O)C(=O)N(CCCCCC)C1=S
InChIInChI=1S/C30H46N4O4S2/c1-5-8-11-14-20-32-26(36)23(25(35)31(4)29(32)39)18-17-19-24-27(37)33(21-15-12-9-6-2)30(40)34(28(24)38)22-16-13-10-7-3/h17-19,35H,5-16,20-22H2,1-4H3
InChIKeyPKEDRKBYBXVHLF-UHFFFAOYSA-N
XLogP6.26
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.86
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Related Compounds

5-[3-(4-hydroxy-1,3-dimethyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59696127
5-[(2E,4E)-5-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 10139620
5-[(2E,4E,6E)-7-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)hepta-2,4,6-trienylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 22967665
5-[(E)-3-(1,3-diethyl-4-hydroxy-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione;pyridin-1-ium
CID 159211085
1,3-di(nonyl)-2-sulfanylideneimidazolidine-4,5-dione
CID 86042551
sodium 3-butyl-5-[(1E,3E,5Z)-5-[1-butyl-3-(carboxymethyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]penta-1,3-dienyl]-1-(carboxymethyl)-2,6-dioxopyrimidin-4-olate
CID 23553976
5-[5-(1-hexyl-4-hydroxy-3-methyl-2,6-dioxopyrimidin-5-yl)-2,2,5-trimethylhex-3-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 71030954
5-cinnamylidene-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3545708
3-[(2E)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]-5-phenyl-1,3-oxazol-3-yl]propane-1-sulfonic acid
CID 6478399
3-[(2Z)-2-[(E)-4-(1,3-dibutyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)but-2-enylidene]benzo[e][1,3]benzoxazol-1-yl]propane-1-sulfonic acid
CID 10009018
1,3-diheptyl-1,3-diazetidine-2,4-dione
CID 18730690
1,2-didodecyl-3-hydroxy-5-oxopyrazole-4-carbaldehyde
CID 135733701

Frequently Asked Questions

What is the IUPAC name of 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90956861) is 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCCCCN1C(=O)C(=CC=Cc2c(O)n(C)c(=S)n(CCCCCC)c2=O)C(=O)N(CCCCCC)C1=S.
What is the InChIKey of 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PKEDRKBYBXVHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O4S2/c1-5-8-11-14-20-32-26(36)23(25(35)31(4)29(32)39)18-17-19-24-27(37)33(21-15-12-9-6-2)30(40)34(28(24)38)22-16-13-10-7-3/h17-19,35H,5-16,20-22H2,1-4H3.
What are the key properties of 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 590.86 g/mol, XLogP of 6.26, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihexyl-5-[3-(1-hexyl-4-hydroxy-3-methyl-6-oxo-2-sulfanylidenepyrimidin-5-yl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90956861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).