6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione

C11H18N2OS — CID 106475330

IUPAC6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione
SMILESCCCOCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-4-5-14-7-10-12-9(8(2)3)6-11(15)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,15)
InChIKeyRGQWBCBBZVGASV-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.19
Rot. Bonds5

About 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione

6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106475330) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106475330
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione
SMILESCCCOCc1nc(=S)cc(C(C)C)[nH]1
InChIInChI=1S/C11H18N2OS/c1-4-5-14-7-10-12-9(8(2)3)6-11(15)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,15)
InChIKeyRGQWBCBBZVGASV-UHFFFAOYSA-N
XLogP3.19
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione (CID 106475330) is 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione is CCCOCc1nc(=S)cc(C(C)C)[nH]1.
What is the InChIKey of 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is RGQWBCBBZVGASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-4-5-14-7-10-12-9(8(2)3)6-11(15)13-10/h6,8H,4-5,7H2,1-3H3,(H,12,13,15).
What are the key properties of 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione?
6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 226.34 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propan-2-yl-2-(propoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).