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

C16H26N2OS — CID 106475827

IUPAC6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCCCC1
InChIInChI=1S/C16H26N2OS/c1-15(2,3)12-11-13(20)18-14(17-12)16(19-4)9-7-5-6-8-10-16/h11H,5-10H2,1-4H3,(H,17,18,20)
InChIKeyBALVGRPZEZAUSM-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.63
Rot. Bonds2

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

6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione (PubChem CID 106475827) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione
PubChem CID106475827
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione
SMILESCOC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCCCC1
InChIInChI=1S/C16H26N2OS/c1-15(2,3)12-11-13(20)18-14(17-12)16(19-4)9-7-5-6-8-10-16/h11H,5-10H2,1-4H3,(H,17,18,20)
InChIKeyBALVGRPZEZAUSM-UHFFFAOYSA-N
XLogP4.63
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.63
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-methoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475067
2-(1-methoxycyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475088
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475179
2-(1-ethoxycycloheptyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475213
2-(1-methoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475322
2-(1-methoxycyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475343
2-(1-methoxy-4,4-dimethylcyclohexyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475432
2-(1-ethoxycycloheptyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475467
2-(1-methoxycycloheptyl)-6-methyl-1H-pyrimidine-4-thione
CID 106475576
6-tert-butyl-2-(1-methoxycyclopentyl)-1H-pyrimidine-4-thione
CID 106475824
6-tert-butyl-2-(1-methoxy-4-methylcyclohexyl)-1H-pyrimidine-4-thione
CID 106475826
6-tert-butyl-2-(1-methoxycyclohexyl)-1H-pyrimidine-4-thione
CID 106475849

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione (CID 106475827) is 6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione is COC1(c2nc(=S)cc(C(C)(C)C)[nH]2)CCCCCC1.
What is the InChIKey of 6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione?
The InChIKey is BALVGRPZEZAUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c1-15(2,3)12-11-13(20)18-14(17-12)16(19-4)9-7-5-6-8-10-16/h11H,5-10H2,1-4H3,(H,17,18,20).
What are the key properties of 6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione?
6-tert-butyl-2-(1-methoxycycloheptyl)-1H-pyrimidine-4-thione has a molecular weight of 294.46 g/mol, XLogP of 4.63, 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-methoxycycloheptyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).