2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione

C13H20N2OS — CID 106475084

IUPAC2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2(C)CCCCO2)[nH]1
InChIInChI=1S/C13H20N2OS/c1-3-6-10-9-11(17)15-12(14-10)13(2)7-4-5-8-16-13/h9H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyGKNXJDYWXHCMHK-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.51
Rot. Bonds3

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

2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione (PubChem CID 106475084) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
PubChem CID106475084
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione
SMILESCCCc1cc(=S)nc(C2(C)CCCCO2)[nH]1
InChIInChI=1S/C13H20N2OS/c1-3-6-10-9-11(17)15-12(14-10)13(2)7-4-5-8-16-13/h9H,3-8H2,1-2H3,(H,14,15,17)
InChIKeyGKNXJDYWXHCMHK-UHFFFAOYSA-N
XLogP3.51
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(1-methoxy-4-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475066
2-(1-methoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475067
2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-(2-ethoxybutan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475090
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(4-methoxyoxan-4-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475102
2-[cyclohexyl(ethoxy)methyl]-6-propyl-1H-pyrimidine-4-thione
CID 106475103
2-(1-ethoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475142
2-(1-ethoxy-3-methylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475144
2-(3-ethoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475174
2-(1-methoxycyclobutyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475175
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475179

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione (CID 106475084) is 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione is CCCc1cc(=S)nc(C2(C)CCCCO2)[nH]1.
What is the InChIKey of 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione?
The InChIKey is GKNXJDYWXHCMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-3-6-10-9-11(17)15-12(14-10)13(2)7-4-5-8-16-13/h9H,3-8H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione?
2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione has a molecular weight of 252.38 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyloxan-2-yl)-6-propyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).