2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

C13H21N3S — CID 106476845

IUPAC2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(N2CCCCCC2)nc1=S
InChIInChI=1S/C13H21N3S/c1-3-11-10(2)14-13(15-12(11)17)16-8-6-4-5-7-9-16/h3-9H2,1-2H3,(H,14,15,17)
InChIKeyBQYSYGWCXXGERQ-UHFFFAOYSA-N
MW251.40 g/mol
LogP3.39
Rot. Bonds2

About 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione

2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106476845) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
PubChem CID106476845
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
SMILESCCc1c(C)[nH]c(N2CCCCCC2)nc1=S
InChIInChI=1S/C13H21N3S/c1-3-11-10(2)14-13(15-12(11)17)16-8-6-4-5-7-9-16/h3-9H2,1-2H3,(H,14,15,17)
InChIKeyBQYSYGWCXXGERQ-UHFFFAOYSA-N
XLogP3.39
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 53.39
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

5-butyl-2-(dimethylamino)-6-methyl-1H-pyrimidine-4-thione
CID 21488435
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
5-ethyl-6-methyl-2-pyrrolidin-1-yl-1H-pyrimidine-4-thione
CID 106476825
5-ethyl-6-methyl-2-piperidin-1-yl-1H-pyrimidine-4-thione
CID 106476846
2-(diethylamino)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476970
2-(azepan-1-yl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477105
2-(diethylamino)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477220
2-(Azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477351

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione (CID 106476845) is 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is CCc1c(C)[nH]c(N2CCCCCC2)nc1=S.
What is the InChIKey of 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is BQYSYGWCXXGERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-11-10(2)14-13(15-12(11)17)16-8-6-4-5-7-9-16/h3-9H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione?
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 251.40 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106476845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).