2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

C12H20N2OS — CID 106476629

IUPAC2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCC(CC)(OC)c1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-6-12(7-2,15-5)11-13-9(4)8(3)10(16)14-11/h6-7H2,1-5H3,(H,13,14,16)
InChIKeyYMUWQYVJZXHAJM-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.42
Rot. Bonds4

About 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione

2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (PubChem CID 106476629) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
PubChem CID106476629
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
SMILESCCC(CC)(OC)c1nc(=S)c(C)c(C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-6-12(7-2,15-5)11-13-9(4)8(3)10(16)14-11/h6-7H2,1-5H3,(H,13,14,16)
InChIKeyYMUWQYVJZXHAJM-UHFFFAOYSA-N
XLogP3.42
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(3-methoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475345
2-(2-ethoxybutan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475603
2-(3-methoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475604
2-(3-ethoxypentan-3-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475683
2-(2-methoxybutan-2-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475689
6-ethyl-2-(3-methoxypentan-3-yl)-1H-pyrimidine-4-thione
CID 106476106
2-(1-methoxycyclopentyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476598
2-(2-ethoxybutan-2-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476628
2-(4-methoxyoxan-4-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476640
2-[cyclopropyl(methoxy)methyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476642
2-(1-ethoxyethyl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476666

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione (CID 106476629) is 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is CCC(CC)(OC)c1nc(=S)c(C)c(C)[nH]1.
What is the InChIKey of 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
The InChIKey is YMUWQYVJZXHAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-6-12(7-2,15-5)11-13-9(4)8(3)10(16)14-11/h6-7H2,1-5H3,(H,13,14,16).
What are the key properties of 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione?
2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypentan-3-yl)-5,6-dimethyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).