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

C10H15N3S — CID 106476331

IUPAC2-(azepan-1-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(N2CCCCCC2)[nH]1
InChIInChI=1S/C10H15N3S/c14-9-5-6-11-10(12-9)13-7-3-1-2-4-8-13/h5-6H,1-4,7-8H2,(H,11,12,14)
InChIKeyRYUFPPHFGVMLOR-UHFFFAOYSA-N
MW209.32 g/mol
LogP2.52
Rot. Bonds1

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

2-(azepan-1-yl)-1H-pyrimidine-6-thione (PubChem CID 106476331) has the molecular formula C10H15N3S and a molecular weight of 209.32 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1H-pyrimidine-6-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-1H-pyrimidine-6-thione
PubChem CID106476331
Molecular FormulaC10H15N3S
Molecular Weight209.32 g/mol
Exact Mass209.10
IUPAC Name2-(azepan-1-yl)-1H-pyrimidine-6-thione
SMILESS=c1ccnc(N2CCCCCC2)[nH]1
InChIInChI=1S/C10H15N3S/c14-9-5-6-11-10(12-9)13-7-3-1-2-4-8-13/h5-6H,1-4,7-8H2,(H,11,12,14)
InChIKeyRYUFPPHFGVMLOR-UHFFFAOYSA-N
XLogP2.52
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 52.52
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-piperidin-1-yl-1H-pyrimidine-6-thione
CID 106476332
2-pyrrolidin-1-yl-1H-pyrimidine-6-thione
CID 106476302
2-(azepan-1-yl)-5-bromo-1H-pyrimidine-6-thione
CID 106480792

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1H-pyrimidine-6-thione?
The IUPAC name of 2-(azepan-1-yl)-1H-pyrimidine-6-thione (CID 106476331) is 2-(azepan-1-yl)-1H-pyrimidine-6-thione.
What is the SMILES notation for 2-(azepan-1-yl)-1H-pyrimidine-6-thione?
The canonical SMILES for 2-(azepan-1-yl)-1H-pyrimidine-6-thione is S=c1ccnc(N2CCCCCC2)[nH]1.
What is the InChIKey of 2-(azepan-1-yl)-1H-pyrimidine-6-thione?
The InChIKey is RYUFPPHFGVMLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3S/c14-9-5-6-11-10(12-9)13-7-3-1-2-4-8-13/h5-6H,1-4,7-8H2,(H,11,12,14).
What are the key properties of 2-(azepan-1-yl)-1H-pyrimidine-6-thione?
2-(azepan-1-yl)-1H-pyrimidine-6-thione has a molecular weight of 209.32 g/mol, XLogP of 2.52, 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)-1H-pyrimidine-6-thione is sourced from PubChem (CID 106476331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).