2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione

C12H20N2S2 — CID 106475285

IUPAC2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSC(C)CC)[nH]1
InChIInChI=1S/C12H20N2S2/c1-4-6-10-7-12(15)14-11(13-10)8-16-9(3)5-2/h7,9H,4-6,8H2,1-3H3,(H,13,14,15)
InChIKeyCENAYMRQZXRRIG-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.12
Rot. Bonds6

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

2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475285) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475285
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSC(C)CC)[nH]1
InChIInChI=1S/C12H20N2S2/c1-4-6-10-7-12(15)14-11(13-10)8-16-9(3)5-2/h7,9H,4-6,8H2,1-3H3,(H,13,14,15)
InChIKeyCENAYMRQZXRRIG-UHFFFAOYSA-N
XLogP4.12
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.12
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-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475285) is 2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CSC(C)CC)[nH]1.
What is the InChIKey of 2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is CENAYMRQZXRRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-4-6-10-7-12(15)14-11(13-10)8-16-9(3)5-2/h7,9H,4-6,8H2,1-3H3,(H,13,14,15).
What are the key properties of 2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 256.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).