2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione

C13H20N2S3 — CID 106475183

IUPAC2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1
InChIInChI=1S/C13H20N2S3/c1-4-5-10-6-12(16)15-13(14-10)11-7-17-8(2)9(3)18-11/h6,8-9,11H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyHXSPTDSHSVWWKD-UHFFFAOYSA-N
MW300.52 g/mol
LogP4.39
Rot. Bonds3

About 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione

2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475183) has the molecular formula C13H20N2S3 and a molecular weight of 300.52 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475183
Molecular FormulaC13H20N2S3
Molecular Weight300.52 g/mol
Exact Mass300.08
IUPAC Name2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1
InChIInChI=1S/C13H20N2S3/c1-4-5-10-6-12(16)15-13(14-10)11-7-17-8(2)9(3)18-11/h6,8-9,11H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyHXSPTDSHSVWWKD-UHFFFAOYSA-N
XLogP4.39
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.52
LogP ≤ 54.39
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-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475183) is 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2CSC(C)C(C)S2)[nH]1.
What is the InChIKey of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is HXSPTDSHSVWWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S3/c1-4-5-10-6-12(16)15-13(14-10)11-7-17-8(2)9(3)18-11/h6,8-9,11H,4-5,7H2,1-3H3,(H,14,15,16).
What are the key properties of 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 300.52 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1,4-dithian-2-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).