6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione

C12H20N2OS — CID 106475839

IUPAC6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
SMILESCOCCCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-12(2,3)9-8-11(16)14-10(13-9)6-5-7-15-4/h8H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyLLAMEYYYHHNCAO-UHFFFAOYSA-N
MW240.37 g/mol
LogP3.02
Rot. Bonds4

About 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione

6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione (PubChem CID 106475839) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
PubChem CID106475839
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
SMILESCOCCCc1nc(=S)cc(C(C)(C)C)[nH]1
InChIInChI=1S/C12H20N2OS/c1-12(2,3)9-8-11(16)14-10(13-9)6-5-7-15-4/h8H,5-7H2,1-4H3,(H,13,14,16)
InChIKeyLLAMEYYYHHNCAO-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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

6-tert-butyl-2-propyl-1H-pyrimidine-4-thione
CID 106475830
6-(methoxymethyl)-2-(3-methoxypropyl)-1H-pyrimidine-4-thione
CID 106477616
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
6-tert-butyl-2-(2-phenylethyl)-1H-pyrimidine-4-thione
CID 106475877
2-[(3-bromophenyl)methyl]-6-tert-butyl-1H-pyrimidine-4-thione
CID 106476023
6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106475612
2-(3-methoxypropyl)-4,6-dimethyl-1H-benzimidazole
CID 82946781
5-bromo-2-(3-methoxypropyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480032
2-(2-methoxyethyl)-4-(3-methoxypropyl)-1H-pyrimidin-6-one
CID 136678766
6-fluoro-2-(3-methoxypropyl)-3H-quinazolin-4-one
CID 154775058
2-(3-methoxypropyl)-5-methyl-1H-imidazo[4,5-b]pyridine
CID 81137539
6-tert-butyl-2-thiophen-3-yl-1H-pyrimidine-4-thione
CID 106475909

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione (CID 106475839) is 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione is COCCCc1nc(=S)cc(C(C)(C)C)[nH]1.
What is the InChIKey of 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione?
The InChIKey is LLAMEYYYHHNCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-12(2,3)9-8-11(16)14-10(13-9)6-5-7-15-4/h8H,5-7H2,1-4H3,(H,13,14,16).
What are the key properties of 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione has a molecular weight of 240.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(3-methoxypropyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).