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

C11H18N2S2 — CID 106475161

IUPAC2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSC(C)C)[nH]1
InChIInChI=1S/C11H18N2S2/c1-4-5-9-6-11(14)13-10(12-9)7-15-8(2)3/h6,8H,4-5,7H2,1-3H3,(H,12,13,14)
InChIKeyFKOCVIFIVOXEBL-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.73
Rot. Bonds5

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

2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475161) has the molecular formula C11H18N2S2 and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475161
Molecular FormulaC11H18N2S2
Molecular Weight242.41 g/mol
Exact Mass242.09
IUPAC Name2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(CSC(C)C)[nH]1
InChIInChI=1S/C11H18N2S2/c1-4-5-9-6-11(14)13-10(12-9)7-15-8(2)3/h6,8H,4-5,7H2,1-3H3,(H,12,13,14)
InChIKeyFKOCVIFIVOXEBL-UHFFFAOYSA-N
XLogP3.73
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.73
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-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione (CID 106475161) is 2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(CSC(C)C)[nH]1.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is FKOCVIFIVOXEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S2/c1-4-5-9-6-11(14)13-10(12-9)7-15-8(2)3/h6,8H,4-5,7H2,1-3H3,(H,12,13,14).
What are the key properties of 2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione?
2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 242.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).