1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione

C24H36N2S2 — CID 170125581

IUPAC1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione
SMILESCC(C)CC(CCCCCCn1ccc(=S)[nH]c1=S)(c1ccccc1)C(C)C
InChIInChI=1S/C24H36N2S2/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(27)25-23(26)28/h7-9,12-14,17,19-20H,5-6,10-11,15-16,18H2,1-4H3,(H,25,27,28)
InChIKeyKKAXKGUZZLSZMA-UHFFFAOYSA-N
MW416.70 g/mol
LogP7.87
Rot. Bonds11

About 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione

1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione (PubChem CID 170125581) has the molecular formula C24H36N2S2 and a molecular weight of 416.70 g/mol. Its IUPAC name is 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione.

Molecular Properties

Compound Name1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione
PubChem CID170125581
Molecular FormulaC24H36N2S2
Molecular Weight416.70 g/mol
Exact Mass416.23
IUPAC Name1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione
SMILESCC(C)CC(CCCCCCn1ccc(=S)[nH]c1=S)(c1ccccc1)C(C)C
InChIInChI=1S/C24H36N2S2/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(27)25-23(26)28/h7-9,12-14,17,19-20H,5-6,10-11,15-16,18H2,1-4H3,(H,25,27,28)
InChIKeyKKAXKGUZZLSZMA-UHFFFAOYSA-N
XLogP7.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.70
LogP ≤ 57.87
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-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione?
The IUPAC name of 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione (CID 170125581) is 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione.
What is the SMILES notation for 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione?
The canonical SMILES for 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione is CC(C)CC(CCCCCCn1ccc(=S)[nH]c1=S)(c1ccccc1)C(C)C.
What is the InChIKey of 1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione?
The InChIKey is KKAXKGUZZLSZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2S2/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(27)25-23(26)28/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)pyrimidine-2,4-dithione?
1-(9-methyl-7-phenyl-7-propan-2-yldecyl)pyrimidine-2,4-dithione has a molecular weight of 416.70 g/mol, XLogP of 7.87, 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)pyrimidine-2,4-dithione is sourced from PubChem (CID 170125581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).