2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione

C9H14N2S2 — CID 106475274

IUPAC2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSC)[nH]1
InChIInChI=1S/C9H14N2S2/c1-3-4-7-5-9(12)11-8(10-7)6-13-2/h5H,3-4,6H2,1-2H3,(H,10,11,12)
InChIKeyFAQQDVGSIOAYLE-UHFFFAOYSA-N
MW214.36 g/mol
LogP2.95
Rot. Bonds4

About 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione

2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475274) has the molecular formula C9H14N2S2 and a molecular weight of 214.36 g/mol. Its IUPAC name is 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475274
Molecular FormulaC9H14N2S2
Molecular Weight214.36 g/mol
Exact Mass214.06
IUPAC Name2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSC)[nH]1
InChIInChI=1S/C9H14N2S2/c1-3-4-7-5-9(12)11-8(10-7)6-13-2/h5H,3-4,6H2,1-2H3,(H,10,11,12)
InChIKeyFAQQDVGSIOAYLE-UHFFFAOYSA-N
XLogP2.95
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475274) is 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CSC)[nH]1.
What is the InChIKey of 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is FAQQDVGSIOAYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2S2/c1-3-4-7-5-9(12)11-8(10-7)6-13-2/h5H,3-4,6H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 214.36 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).