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

C14H22N2OS — CID 106475824

IUPAC6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCC1
InChIInChI=1S/C14H22N2OS/c1-13(2,3)10-9-11(18)16-12(15-10)14(17-4)7-5-6-8-14/h9H,5-8H2,1-4H3,(H,15,16,18)
InChIKeyHOXINVFKJMTIMC-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.85
Rot. Bonds2

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

6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione (PubChem CID 106475824) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
PubChem CID106475824
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCC1
InChIInChI=1S/C14H22N2OS/c1-13(2,3)10-9-11(18)16-12(15-10)14(17-4)7-5-6-8-14/h9H,5-8H2,1-4H3,(H,15,16,18)
InChIKeyHOXINVFKJMTIMC-UHFFFAOYSA-N
XLogP3.85
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-(3-methoxypentan-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475091
2-(1-ethoxycyclopentyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475218
2-(1-ethoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475220
2-(2-methyloxolan-2-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475256
2-(1-methoxy-4-methylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475321
2-(1-methoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475343
2-(3-methoxypentan-3-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475345
2-(1-ethoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475474
2-(2-methyloxolan-2-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475510
2-(1-methoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475574
2-(1-ethoxycyclopentyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475723

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione (CID 106475824) is 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione is COC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCC1.
What is the InChIKey of 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione?
The InChIKey is HOXINVFKJMTIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-13(2,3)10-9-11(18)16-12(15-10)14(17-4)7-5-6-8-14/h9H,5-8H2,1-4H3,(H,15,16,18).
What are the key properties of 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione has a molecular weight of 266.41 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).