1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one

C10H10N4OS — CID 10353992

IUPAC1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
SMILESC#CCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C10H10N4OS/c1-4-5-14-6-11-8-7(14)9(16)13(3)10(15)12(8)2/h1,6H,5H2,2-3H3
InChIKeyNNYVWBFKHBPGIR-UHFFFAOYSA-N
MW234.28 g/mol
LogP0.44
Rot. Bonds1

About 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one

1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one (PubChem CID 10353992) has the molecular formula C10H10N4OS and a molecular weight of 234.28 g/mol. Its IUPAC name is 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
PubChem CID10353992
Molecular FormulaC10H10N4OS
Molecular Weight234.28 g/mol
Exact Mass234.06
IUPAC Name1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
SMILESC#CCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C10H10N4OS/c1-4-5-14-6-11-8-7(14)9(16)13(3)10(15)12(8)2/h1,6H,5H2,2-3H3
InChIKeyNNYVWBFKHBPGIR-UHFFFAOYSA-N
XLogP0.44
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.28
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 165086575
7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155185551
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
CID 164804714
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
1-(1,3-dimethyl-2,6-dioxopurin-7-yl)propan-2-yl-trimethylazanium iodide
CID 110175939
1,3-dimethyl-7-[[4-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164804701
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-(2,2-dimethoxyethyl)-1,3-dimethylpurine-2,6-dione
CID 140979198
1,3-dimethyl-7-[[4-[(Z)-(3-oxo-5-sulfanylidenepyrrolidin-2-ylidene)methyl]phenyl]methyl]-6-sulfanylidenepurin-2-one
CID 164952474

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one?
The IUPAC name of 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one (CID 10353992) is 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one?
The canonical SMILES for 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one is C#CCn1cnc2c1c(=S)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one?
The InChIKey is NNYVWBFKHBPGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4OS/c1-4-5-14-6-11-8-7(14)9(16)13(3)10(15)12(8)2/h1,6H,5H2,2-3H3.
What are the key properties of 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one?
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one has a molecular weight of 234.28 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 10353992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).