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

C11H16N2S3 — CID 106475290

IUPAC2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C11H16N2S3/c1-2-3-8-6-10(14)13-11(12-8)9-7-15-4-5-16-9/h6,9H,2-5,7H2,1H3,(H,12,13,14)
InChIKeyFHROTESGZSGTBM-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.61
Rot. Bonds3

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

2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475290) has the molecular formula C11H16N2S3 and a molecular weight of 272.46 g/mol. Its IUPAC name is 2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475290
Molecular FormulaC11H16N2S3
Molecular Weight272.46 g/mol
Exact Mass272.05
IUPAC Name2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CSCCS2)[nH]1
InChIInChI=1S/C11H16N2S3/c1-2-3-8-6-10(14)13-11(12-8)9-7-15-4-5-16-9/h6,9H,2-5,7H2,1H3,(H,12,13,14)
InChIKeyFHROTESGZSGTBM-UHFFFAOYSA-N
XLogP3.61
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.61
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-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475290) is 2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2CSCCS2)[nH]1.
What is the InChIKey of 2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is FHROTESGZSGTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S3/c1-2-3-8-6-10(14)13-11(12-8)9-7-15-4-5-16-9/h6,9H,2-5,7H2,1H3,(H,12,13,14).
What are the key properties of 2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 272.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).