5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione

C12H18N2OS — CID 106477076

IUPAC5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CC2CCOC2)nc1=S
InChIInChI=1S/C12H18N2OS/c1-3-10-8(2)13-11(14-12(10)16)6-9-4-5-15-7-9/h9H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyKEEXKTLEEWVQPT-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.59
Rot. Bonds3

About 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione

5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106477076) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106477076
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(CC2CCOC2)nc1=S
InChIInChI=1S/C12H18N2OS/c1-3-10-8(2)13-11(14-12(10)16)6-9-4-5-15-7-9/h9H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyKEEXKTLEEWVQPT-UHFFFAOYSA-N
XLogP2.59
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.59
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 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione (CID 106477076) is 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(CC2CCOC2)nc1=S.
What is the InChIKey of 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is KEEXKTLEEWVQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-3-10-8(2)13-11(14-12(10)16)6-9-4-5-15-7-9/h9H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione?
5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 238.36 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-6-methyl-2-(oxolan-3-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).