5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

C9H12N2OS — CID 10262098

IUPAC5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(C)c(C)c(=O)[nH]c1=S
InChIInChI=1S/C9H12N2OS/c1-4-5-11-7(3)6(2)8(12)10-9(11)13/h4H,1,5H2,2-3H3,(H,10,12,13)
InChIKeyGRSSASHFOAFGQN-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.71
Rot. Bonds2

About 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one

5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 10262098) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
PubChem CID10262098
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one
SMILESC=CCn1c(C)c(C)c(=O)[nH]c1=S
InChIInChI=1S/C9H12N2OS/c1-4-5-11-7(3)6(2)8(12)10-9(11)13/h4H,1,5H2,2-3H3,(H,10,12,13)
InChIKeyGRSSASHFOAFGQN-UHFFFAOYSA-N
XLogP1.71
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one (CID 10262098) is 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is C=CCn1c(C)c(C)c(=O)[nH]c1=S.
What is the InChIKey of 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is GRSSASHFOAFGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-4-5-11-7(3)6(2)8(12)10-9(11)13/h4H,1,5H2,2-3H3,(H,10,12,13).
What are the key properties of 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one?
5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 196.27 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-1-prop-2-enyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 10262098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).