6-butyl-5-propyl-1H-pyrimidine-4-thione

C11H18N2S — CID 106659499

IUPAC6-butyl-5-propyl-1H-pyrimidine-4-thione
SMILESCCCCc1[nH]cnc(=S)c1CCC
InChIInChI=1S/C11H18N2S/c1-3-5-7-10-9(6-4-2)11(14)13-8-12-10/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyXZESGAZVUCXLNY-UHFFFAOYSA-N
MW210.35 g/mol
LogP3.43
Rot. Bonds5

About 6-butyl-5-propyl-1H-pyrimidine-4-thione

6-butyl-5-propyl-1H-pyrimidine-4-thione (PubChem CID 106659499) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is 6-butyl-5-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-butyl-5-propyl-1H-pyrimidine-4-thione
PubChem CID106659499
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC Name6-butyl-5-propyl-1H-pyrimidine-4-thione
SMILESCCCCc1[nH]cnc(=S)c1CCC
InChIInChI=1S/C11H18N2S/c1-3-5-7-10-9(6-4-2)11(14)13-8-12-10/h8H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyXZESGAZVUCXLNY-UHFFFAOYSA-N
XLogP3.43
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 6-butyl-5-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 6-butyl-5-propyl-1H-pyrimidine-4-thione (CID 106659499) is 6-butyl-5-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-butyl-5-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 6-butyl-5-propyl-1H-pyrimidine-4-thione is CCCCc1[nH]cnc(=S)c1CCC.
What is the InChIKey of 6-butyl-5-propyl-1H-pyrimidine-4-thione?
The InChIKey is XZESGAZVUCXLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-3-5-7-10-9(6-4-2)11(14)13-8-12-10/h8H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of 6-butyl-5-propyl-1H-pyrimidine-4-thione?
6-butyl-5-propyl-1H-pyrimidine-4-thione has a molecular weight of 210.35 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106659499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).