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

C11H17N3S — CID 106475580

IUPAC2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(N2CCCCCC2)[nH]1
InChIInChI=1S/C11H17N3S/c1-9-8-10(15)13-11(12-9)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15)
InChIKeyDOBUYNVMFLNYHH-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.83
Rot. Bonds1

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

2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475580) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475580
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione
SMILESCc1cc(=S)nc(N2CCCCCC2)[nH]1
InChIInChI=1S/C11H17N3S/c1-9-8-10(15)13-11(12-9)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15)
InChIKeyDOBUYNVMFLNYHH-UHFFFAOYSA-N
XLogP2.83
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.83
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-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 17606449
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-tert-butyl-1H-pyrimidine-4-thione
CID 106475831
2-(azepan-1-yl)-6-ethyl-1H-pyrimidine-4-thione
CID 106476080
2-(azepan-1-yl)-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476603
2-(azepan-1-yl)-5-bromo-6-methyl-1H-pyrimidine-4-thione
CID 106479002
2-(azepan-1-yl)-6-cyclopropyl-1H-pyrimidine-4-thione
CID 113839379
2-(azepan-1-yl)-6-(2-methylpropyl)-1H-pyrimidine-4-thione
CID 113839767

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione (CID 106475580) is 2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione is Cc1cc(=S)nc(N2CCCCCC2)[nH]1.
What is the InChIKey of 2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is DOBUYNVMFLNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c1-9-8-10(15)13-11(12-9)14-6-4-2-3-5-7-14/h8H,2-7H2,1H3,(H,12,13,15).
What are the key properties of 2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 223.34 g/mol, XLogP of 2.83, 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-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).