1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

C13H21N4OS+ — CID 7305692

IUPAC1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
SMILESC=C(C)Cn1c2c(c(=O)[nH]c1=S)C[NH+](CCC)CN2
InChIInChI=1S/C13H20N4OS/c1-4-5-16-7-10-11(14-8-16)17(6-9(2)3)13(19)15-12(10)18/h14H,2,4-8H2,1,3H3,(H,15,18,19)/p+1
InChIKeyRTFSTENEQBUMTL-UHFFFAOYSA-O
MW281.40 g/mol
LogP0.66
Rot. Bonds4

About 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one (PubChem CID 7305692) has the molecular formula C13H21N4OS+ and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
PubChem CID7305692
Molecular FormulaC13H21N4OS+
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
SMILESC=C(C)Cn1c2c(c(=O)[nH]c1=S)C[NH+](CCC)CN2
InChIInChI=1S/C13H20N4OS/c1-4-5-16-7-10-11(14-8-16)17(6-9(2)3)13(19)15-12(10)18/h14H,2,4-8H2,1,3H3,(H,15,18,19)/p+1
InChIKeyRTFSTENEQBUMTL-UHFFFAOYSA-O
XLogP0.66
TPSA54.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The IUPAC name of 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one (CID 7305692) is 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The canonical SMILES for 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one is C=C(C)Cn1c2c(c(=O)[nH]c1=S)C[NH+](CCC)CN2.
What is the InChIKey of 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The InChIKey is RTFSTENEQBUMTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N4OS/c1-4-5-16-7-10-11(14-8-16)17(6-9(2)3)13(19)15-12(10)18/h14H,2,4-8H2,1,3H3,(H,15,18,19)/p+1.
What are the key properties of 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one has a molecular weight of 281.40 g/mol, XLogP of 0.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one is sourced from PubChem (CID 7305692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).