6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

C12H19N4OS+ — CID 7692742

IUPAC6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
SMILESC=CCn1c2c(c(=O)[nH]c1=S)C[NH+](C(C)C)CN2
InChIInChI=1S/C12H18N4OS/c1-4-5-16-10-9(11(17)14-12(16)18)6-15(7-13-10)8(2)3/h4,8,13H,1,5-7H2,2-3H3,(H,14,17,18)/p+1
InChIKeyMTFTXBHVDAAAMT-UHFFFAOYSA-O
MW267.38 g/mol
LogP0.27
Rot. Bonds3

About 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one

6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one (PubChem CID 7692742) has the molecular formula C12H19N4OS+ and a molecular weight of 267.38 g/mol. Its IUPAC name is 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one.

Molecular Properties

Compound Name6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
PubChem CID7692742
Molecular FormulaC12H19N4OS+
Molecular Weight267.38 g/mol
Exact Mass267.13
IUPAC Name6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
SMILESC=CCn1c2c(c(=O)[nH]c1=S)C[NH+](C(C)C)CN2
InChIInChI=1S/C12H18N4OS/c1-4-5-16-10-9(11(17)14-12(16)18)6-15(7-13-10)8(2)3/h4,8,13H,1,5-7H2,2-3H3,(H,14,17,18)/p+1
InChIKeyMTFTXBHVDAAAMT-UHFFFAOYSA-O
XLogP0.27
TPSA54.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 50.27
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 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The IUPAC name of 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one (CID 7692742) is 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one.
What is the SMILES notation for 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The canonical SMILES for 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one is C=CCn1c2c(c(=O)[nH]c1=S)C[NH+](C(C)C)CN2.
What is the InChIKey of 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
The InChIKey is MTFTXBHVDAAAMT-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H18N4OS/c1-4-5-16-10-9(11(17)14-12(16)18)6-15(7-13-10)8(2)3/h4,8,13H,1,5-7H2,2-3H3,(H,14,17,18)/p+1.
What are the key properties of 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one?
6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one has a molecular weight of 267.38 g/mol, XLogP of 0.27, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-1-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one is sourced from PubChem (CID 7692742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).