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

C10H16N2S2 — CID 106475286

IUPAC2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSCC)[nH]1
InChIInChI=1S/C10H16N2S2/c1-3-5-8-6-10(13)12-9(11-8)7-14-4-2/h6H,3-5,7H2,1-2H3,(H,11,12,13)
InChIKeyAXJCESSRLITFLY-UHFFFAOYSA-N
MW228.39 g/mol
LogP3.34
Rot. Bonds5

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

2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475286) has the molecular formula C10H16N2S2 and a molecular weight of 228.39 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475286
Molecular FormulaC10H16N2S2
Molecular Weight228.39 g/mol
Exact Mass228.08
IUPAC Name2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSCC)[nH]1
InChIInChI=1S/C10H16N2S2/c1-3-5-8-6-10(13)12-9(11-8)7-14-4-2/h6H,3-5,7H2,1-2H3,(H,11,12,13)
InChIKeyAXJCESSRLITFLY-UHFFFAOYSA-N
XLogP3.34
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 53.34
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-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475286) is 2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CSCC)[nH]1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is AXJCESSRLITFLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2S2/c1-3-5-8-6-10(13)12-9(11-8)7-14-4-2/h6H,3-5,7H2,1-2H3,(H,11,12,13).
What are the key properties of 2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 228.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).