3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate

C10H14N2O2S2 — CID 169034440

IUPAC3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate
SMILESCCC(=O)OCCCn1ccc(=S)[nH]c1=S
InChIInChI=1S/C10H14N2O2S2/c1-2-9(13)14-7-3-5-12-6-4-8(15)11-10(12)16/h4,6H,2-3,5,7H2,1H3,(H,11,15,16)
InChIKeyVWXVCLHGCKWPBG-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.62
Rot. Bonds5

About 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate

3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate (PubChem CID 169034440) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate.

Molecular Properties

Compound Name3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate
PubChem CID169034440
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC Name3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate
SMILESCCC(=O)OCCCn1ccc(=S)[nH]c1=S
InChIInChI=1S/C10H14N2O2S2/c1-2-9(13)14-7-3-5-12-6-4-8(15)11-10(12)16/h4,6H,2-3,5,7H2,1H3,(H,11,15,16)
InChIKeyVWXVCLHGCKWPBG-UHFFFAOYSA-N
XLogP2.62
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate?
The IUPAC name of 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate (CID 169034440) is 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate.
What is the SMILES notation for 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate?
The canonical SMILES for 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate is CCC(=O)OCCCn1ccc(=S)[nH]c1=S.
What is the InChIKey of 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate?
The InChIKey is VWXVCLHGCKWPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S2/c1-2-9(13)14-7-3-5-12-6-4-8(15)11-10(12)16/h4,6H,2-3,5,7H2,1H3,(H,11,15,16).
What are the key properties of 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate?
3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate has a molecular weight of 258.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(sulfanylidene)pyrimidin-1-yl]propyl propanoate is sourced from PubChem (CID 169034440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).