12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate

C25H44N2O2S2 — CID 170125489

IUPAC12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCCCCCCCCCCCn1ccc(=S)[nH]c1=S)C(C)C
InChIInChI=1S/C25H44N2O2S2/c1-20(2)19-22(21(3)4)24(28)29-18-14-12-10-8-6-5-7-9-11-13-16-27-17-15-23(30)26-25(27)31/h15,17,20-22H,5-14,16,18-19H2,1-4H3,(H,26,30,31)
InChIKeyBDZFNBHGLMAMPW-UHFFFAOYSA-N
MW468.77 g/mol
LogP8.04
Rot. Bonds17

About 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate

12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate (PubChem CID 170125489) has the molecular formula C25H44N2O2S2 and a molecular weight of 468.77 g/mol. Its IUPAC name is 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate
PubChem CID170125489
Molecular FormulaC25H44N2O2S2
Molecular Weight468.77 g/mol
Exact Mass468.28
IUPAC Name12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate
SMILESCC(C)CC(C(=O)OCCCCCCCCCCCCn1ccc(=S)[nH]c1=S)C(C)C
InChIInChI=1S/C25H44N2O2S2/c1-20(2)19-22(21(3)4)24(28)29-18-14-12-10-8-6-5-7-9-11-13-16-27-17-15-23(30)26-25(27)31/h15,17,20-22H,5-14,16,18-19H2,1-4H3,(H,26,30,31)
InChIKeyBDZFNBHGLMAMPW-UHFFFAOYSA-N
XLogP8.04
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.77
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

11-(4-oxo-2-sulfanylidenepyrimidin-1-yl)undecyl 4-methyl-2-propan-2-ylpentanoate
CID 170125456
6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125884
8-[2,4-bis(sulfanylidene)pyrimidin-1-yl]octyl prop-2-enoate
CID 166946624
6-(2,4-dioxo-5-phenylpyrimidin-1-yl)hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125707
6-[3-ethyl-5-fluoro-2,4-bis(sulfanylidene)pyrimidin-1-yl]hexyl 4-methyl-2-propan-2-ylpentanoate
CID 170125836
1-[6-(1-phenylethenylsulfanyl)hexyl]pyrimidine-2,4-dithione
CID 170124577
8-(2,4-dioxopyrimidin-1-yl)octyl propanoate
CID 169034530
1-(9-methyl-7-phenyl-7-propan-2-yldecyl)-4-sulfanylidenepyrimidin-2-one
CID 170126483
1-(7-ethyl-9-methyl-7-phenyldecyl)-2-sulfanylidenepyrimidin-4-one
CID 170125575
6-(2,4-dioxopyrimidin-1-yl)hexyl 2-methylprop-2-enoate
CID 170124459
[6-[2,4-bis(sulfanylidene)-1H-pyrimidin-3-yl]-6-oxohexyl] 2,4-dimethyl-2-propan-2-ylpentanoate
CID 170126028
ethyl 3-(4-oxo-2-sulfanylidenepyrimidin-1-yl)propanoate
CID 62402562

Frequently Asked Questions

What is the IUPAC name of 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate?
The IUPAC name of 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate (CID 170125489) is 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate.
What is the SMILES notation for 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate?
The canonical SMILES for 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate is CC(C)CC(C(=O)OCCCCCCCCCCCCn1ccc(=S)[nH]c1=S)C(C)C.
What is the InChIKey of 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate?
The InChIKey is BDZFNBHGLMAMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O2S2/c1-20(2)19-22(21(3)4)24(28)29-18-14-12-10-8-6-5-7-9-11-13-16-27-17-15-23(30)26-25(27)31/h15,17,20-22H,5-14,16,18-19H2,1-4H3,(H,26,30,31).
What are the key properties of 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate?
12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate has a molecular weight of 468.77 g/mol, XLogP of 8.04, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2,4-bis(sulfanylidene)pyrimidin-1-yl]dodecyl 4-methyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 170125489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).