1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one

C23H34N2OS — CID 170125575

IUPAC1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC(CCCCCCn1ccc(=O)[nH]c1=S)(CC(C)C)c1ccccc1
InChIInChI=1S/C23H34N2OS/c1-4-23(18-19(2)3,20-12-8-7-9-13-20)15-10-5-6-11-16-25-17-14-21(26)24-22(25)27/h7-9,12-14,17,19H,4-6,10-11,15-16,18H2,1-3H3,(H,24,26,27)
InChIKeySUFRTKMBPSMQFB-UHFFFAOYSA-N
MW386.61 g/mol
LogP6.25
Rot. Bonds11

About 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one

1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 170125575) has the molecular formula C23H34N2OS and a molecular weight of 386.61 g/mol. Its IUPAC name is 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID170125575
Molecular FormulaC23H34N2OS
Molecular Weight386.61 g/mol
Exact Mass386.24
IUPAC Name1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC(CCCCCCn1ccc(=O)[nH]c1=S)(CC(C)C)c1ccccc1
InChIInChI=1S/C23H34N2OS/c1-4-23(18-19(2)3,20-12-8-7-9-13-20)15-10-5-6-11-16-25-17-14-21(26)24-22(25)27/h7-9,12-14,17,19H,4-6,10-11,15-16,18H2,1-3H3,(H,24,26,27)
InChIKeySUFRTKMBPSMQFB-UHFFFAOYSA-N
XLogP6.25
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one (CID 170125575) is 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one is CCC(CCCCCCn1ccc(=O)[nH]c1=S)(CC(C)C)c1ccccc1.
What is the InChIKey of 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is SUFRTKMBPSMQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2OS/c1-4-23(18-19(2)3,20-12-8-7-9-13-20)15-10-5-6-11-16-25-17-14-21(26)24-22(25)27/h7-9,12-14,17,19H,4-6,10-11,15-16,18H2,1-3H3,(H,24,26,27).
What are the key properties of 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one?
1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 386.61 g/mol, XLogP of 6.25, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 170125575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).