2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione

C12H18N2S3 — CID 106475059

IUPAC2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2SCCSC2C)[nH]1
InChIInChI=1S/C12H18N2S3/c1-3-4-9-7-10(15)14-12(13-9)11-8(2)16-5-6-17-11/h7-8,11H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyJPVRWPRJLGDFFD-UHFFFAOYSA-N
MW286.49 g/mol
LogP4.00
Rot. Bonds3

About 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione

2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475059) has the molecular formula C12H18N2S3 and a molecular weight of 286.49 g/mol. Its IUPAC name is 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475059
Molecular FormulaC12H18N2S3
Molecular Weight286.49 g/mol
Exact Mass286.06
IUPAC Name2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2SCCSC2C)[nH]1
InChIInChI=1S/C12H18N2S3/c1-3-4-9-7-10(15)14-12(13-9)11-8(2)16-5-6-17-11/h7-8,11H,3-6H2,1-2H3,(H,13,14,15)
InChIKeyJPVRWPRJLGDFFD-UHFFFAOYSA-N
XLogP4.00
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475059) is 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2SCCSC2C)[nH]1.
What is the InChIKey of 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is JPVRWPRJLGDFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S3/c1-3-4-9-7-10(15)14-12(13-9)11-8(2)16-5-6-17-11/h7-8,11H,3-6H2,1-2H3,(H,13,14,15).
What are the key properties of 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 286.49 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).