1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one

C24H36N2OS — CID 170126483

IUPAC1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one
SMILESCC(C)CC(CCCCCCn1ccc(=S)[nH]c1=O)(c1ccccc1)C(C)C
InChIInChI=1S/C24H36N2OS/c1-19(2)18-24(20(3)4,21-12-8-7-9-13-21)15-10-5-6-11-16-26-17-14-22(28)25-23(26)27/h7-9,12-14,17,19-20H,5-6,10-11,15-16,18H2,1-4H3,(H,25,27,28)
InChIKeyRNSUPDQKDPITOU-UHFFFAOYSA-N
MW400.63 g/mol
LogP6.50
Rot. Bonds11

About 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one

1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one (PubChem CID 170126483) has the molecular formula C24H36N2OS and a molecular weight of 400.63 g/mol. Its IUPAC name is 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one.

Molecular Properties

Compound Name1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one
PubChem CID170126483
Molecular FormulaC24H36N2OS
Molecular Weight400.63 g/mol
Exact Mass400.25
IUPAC Name1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one
SMILESCC(C)CC(CCCCCCn1ccc(=S)[nH]c1=O)(c1ccccc1)C(C)C
InChIInChI=1S/C24H36N2OS/c1-19(2)18-24(20(3)4,21-12-8-7-9-13-21)15-10-5-6-11-16-26-17-14-22(28)25-23(26)27/h7-9,12-14,17,19-20H,5-6,10-11,15-16,18H2,1-4H3,(H,25,27,28)
InChIKeyRNSUPDQKDPITOU-UHFFFAOYSA-N
XLogP6.50
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 56.50
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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Related Compounds

1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione
CID 170125581
1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one
CID 170125575
1-benzyl-4-sulfanylidenepyrimidin-2-one
CID 91621363
12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125489
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
1-(6-triphenylsilyloxyhexyl)pyrimidine-2,4-dione
CID 11655779
2,3,5-trimethylhexan-3-ylbenzene
CID 123149580
1-[3-[2-[(1S)-1-phenylethyl]hydrazinyl]propyl]pyrimidine-2,4-dione
CID 142399923
11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125456
1-[5-[[(1R)-1-(2-bromophenyl)ethyl]amino]pentyl]pyrimidine-2,4-dione
CID 135219931
3-(2,4-dioxopyrimidin-1-yl)-N-[(1S)-1-phenylethyl]propane-1-sulfinamide
CID 135219919
tert-butyl N-[4-(2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)butyl]carbamate
CID 59463762

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one?
The IUPAC name of 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one (CID 170126483) is 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one.
What is the SMILES notation for 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one?
The canonical SMILES for 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one is CC(C)CC(CCCCCCn1ccc(=S)[nH]c1=O)(c1ccccc1)C(C)C.
What is the InChIKey of 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one?
The InChIKey is RNSUPDQKDPITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2OS/c1-19(2)18-24(20(3)4,21-12-8-7-9-13-21)15-10-5-6-11-16-26-17-14-22(28)25-23(26)27/h7-9,12-14,17,19-20H,5-6,10-11,15-16,18H2,1-4H3,(H,25,27,28).
What are the key properties of 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one?
1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one has a molecular weight of 400.63 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one is sourced from PubChem (CID 170126483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).