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

C14H23N3S — CID 106475831

IUPAC2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(N2CCCCCC2)[nH]1
InChIInChI=1S/C14H23N3S/c1-14(2,3)11-10-12(18)16-13(15-11)17-8-6-4-5-7-9-17/h10H,4-9H2,1-3H3,(H,15,16,18)
InChIKeyRTAGJOUOWZHKJO-UHFFFAOYSA-N
MW265.43 g/mol
LogP3.82
Rot. Bonds1

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

2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione (PubChem CID 106475831) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione
PubChem CID106475831
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC Name2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione
SMILESCC(C)(C)c1cc(=S)nc(N2CCCCCC2)[nH]1
InChIInChI=1S/C14H23N3S/c1-14(2,3)11-10-12(18)16-13(15-11)17-8-6-4-5-7-9-17/h10H,4-9H2,1-3H3,(H,15,16,18)
InChIKeyRTAGJOUOWZHKJO-UHFFFAOYSA-N
XLogP3.82
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 53.82
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

6-Tert-butyl-2-pyrrolidin-1-ylpyrimidine-4-thiol
CID 33701674
2-(azepan-1-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475069
2-(azepan-1-yl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475325
2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione
CID 106475580
6-tert-butyl-2-(dimethylamino)-1H-pyrimidine-4-thione
CID 106475832
6-tert-butyl-2-(diethylamino)-1H-pyrimidine-4-thione
CID 106475950
2-(azepan-1-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476080
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476845
2-(Azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477351
2-(azepan-1-yl)-5-bromo-6-tert-butyl-1H-pyrimidine-4-thione
CID 106479528
2-(azepan-1-yl)-5-bromo-6-ethyl-1H-pyrimidine-4-thione
CID 106479760
2-(azepan-1-yl)-5-bromo-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106480024

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione (CID 106475831) is 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione is CC(C)(C)c1cc(=S)nc(N2CCCCCC2)[nH]1.
What is the InChIKey of 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione?
The InChIKey is RTAGJOUOWZHKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-14(2,3)11-10-12(18)16-13(15-11)17-8-6-4-5-7-9-17/h10H,4-9H2,1-3H3,(H,15,16,18).
What are the key properties of 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione has a molecular weight of 265.43 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-6-tert-butyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).