2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

C12H20N2OS — CID 106477867

IUPAC2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOCCCc1nc(=S)c(C(C)C)c(C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-8(2)11-9(3)13-10(14-12(11)16)6-5-7-15-4/h8H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyVYJSZROZQSZZLR-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.15
Rot. Bonds5

About 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione

2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (PubChem CID 106477867) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
PubChem CID106477867
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
SMILESCOCCCc1nc(=S)c(C(C)C)c(C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-8(2)11-9(3)13-10(14-12(11)16)6-5-7-15-4/h8H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyVYJSZROZQSZZLR-UHFFFAOYSA-N
XLogP3.15
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 53.15
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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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476869
6-methyl-5-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106477880
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106477881
5-Ethyl-2-isopropyl-6-methyl-pyrimidine-4-thiol
CID 94077028
2-(3-methoxypropyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475078
2-(oxolan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475235
2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475333
2-(oxolan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475489
2-(2-methoxyethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475496
6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106475839
6-tert-butyl-2-(oxolan-3-yl)-1H-pyrimidine-4-thione
CID 106475995
6-ethyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106476090

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione (CID 106477867) is 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is COCCCc1nc(=S)c(C(C)C)c(C)[nH]1.
What is the InChIKey of 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
The InChIKey is VYJSZROZQSZZLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8(2)11-9(3)13-10(14-12(11)16)6-5-7-15-4/h8H,5-7H2,1-4H3,(H,13,14,16).
What are the key properties of 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione?
2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropyl)-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).