2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

C13H19N3S — CID 106477351

IUPAC2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c2c1CCC2
InChIInChI=1S/C13H19N3S/c17-12-10-6-5-7-11(10)14-13(15-12)16-8-3-1-2-4-9-16/h1-9H2,(H,14,15,17)
InChIKeyBNOCUWNDDJFKEO-UHFFFAOYSA-N
MW249.38 g/mol
LogP3.01
Rot. Bonds1

About 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione

2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (PubChem CID 106477351) has the molecular formula C13H19N3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
PubChem CID106477351
Molecular FormulaC13H19N3S
Molecular Weight249.38 g/mol
Exact Mass249.13
IUPAC Name2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
SMILESS=c1nc(N2CCCCCC2)[nH]c2c1CCC2
InChIInChI=1S/C13H19N3S/c17-12-10-6-5-7-11(10)14-13(15-12)16-8-3-1-2-4-9-16/h1-9H2,(H,14,15,17)
InChIKeyBNOCUWNDDJFKEO-UHFFFAOYSA-N
XLogP3.01
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.01
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
2-(azepan-1-yl)-5-ethyl-6-methyl-1H-pyrimidine-4-thione
CID 106476845
2-pyrrolidin-1-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 106477081
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-Pyrrolidin-1-yl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477328
2-(Dimethylamino)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477352

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The IUPAC name of 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione (CID 106477351) is 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is S=c1nc(N2CCCCCC2)[nH]c2c1CCC2.
What is the InChIKey of 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
The InChIKey is BNOCUWNDDJFKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3S/c17-12-10-6-5-7-11(10)14-13(15-12)16-8-3-1-2-4-9-16/h1-9H2,(H,14,15,17).
What are the key properties of 2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione?
2-(azepan-1-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione has a molecular weight of 249.38 g/mol, XLogP of 3.01, 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)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione is sourced from PubChem (CID 106477351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).