5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one

C16H27N3OS2 — CID 155704771

IUPAC5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one
SMILESCCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC
InChIInChI=1S/C16H27N3OS2/c1-6-8-10-13(22-11-9-7-2)17-14-12(3)18(4)16(20)19(5)15(14)21/h10,17H,6-9,11H2,1-5H3/b13-10-
InChIKeyLRMODXSISZQZSM-RAXLEYEMSA-N
MW341.55 g/mol
LogP4.35
Rot. Bonds8

About 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one

5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one (PubChem CID 155704771) has the molecular formula C16H27N3OS2 and a molecular weight of 341.55 g/mol. Its IUPAC name is 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one
PubChem CID155704771
Molecular FormulaC16H27N3OS2
Molecular Weight341.55 g/mol
Exact Mass341.16
IUPAC Name5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one
SMILESCCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC
InChIInChI=1S/C16H27N3OS2/c1-6-8-10-13(22-11-9-7-2)17-14-12(3)18(4)16(20)19(5)15(14)21/h10,17H,6-9,11H2,1-5H3/b13-10-
InChIKeyLRMODXSISZQZSM-RAXLEYEMSA-N
XLogP4.35
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.55
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one?
The IUPAC name of 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one (CID 155704771) is 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one is CCC/C=C(/Nc1c(C)n(C)c(=O)n(C)c1=S)SCCCC.
What is the InChIKey of 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one?
The InChIKey is LRMODXSISZQZSM-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H27N3OS2/c1-6-8-10-13(22-11-9-7-2)17-14-12(3)18(4)16(20)19(5)15(14)21/h10,17H,6-9,11H2,1-5H3/b13-10-.
What are the key properties of 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one?
5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one has a molecular weight of 341.55 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(Z)-1-butylsulfanylpent-1-enyl]amino]-1,3,4-trimethyl-6-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 155704771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).