2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione

C12H20N2OS — CID 106476748

IUPAC2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)c(C)c(C)[nH]1)C(C)(C)C
InChIInChI=1S/C12H20N2OS/c1-7-8(2)13-10(14-11(7)16)9(15-6)12(3,4)5/h9H,1-6H3,(H,13,14,16)
InChIKeySBVGKQWPTAZITB-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.49
Rot. Bonds2

About 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476748) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476748
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCOC(c1nc(=S)c(C)c(C)[nH]1)C(C)(C)C
InChIInChI=1S/C12H20N2OS/c1-7-8(2)13-10(14-11(7)16)9(15-6)12(3,4)5/h9H,1-6H3,(H,13,14,16)
InChIKeySBVGKQWPTAZITB-UHFFFAOYSA-N
XLogP3.49
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.49
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-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476748) is 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione is COC(c1nc(=S)c(C)c(C)[nH]1)C(C)(C)C.
What is the InChIKey of 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is SBVGKQWPTAZITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-7-8(2)13-10(14-11(7)16)9(15-6)12(3,4)5/h9H,1-6H3,(H,13,14,16).
What are the key properties of 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2,2-dimethylpropyl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).