2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

C13H19N3OS — CID 106478668

IUPAC2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(N2CCOCC2)[nH]c2c1CCCCC2
InChIInChI=1S/C13H19N3OS/c18-12-10-4-2-1-3-5-11(10)14-13(15-12)16-6-8-17-9-7-16/h1-9H2,(H,14,15,18)
InChIKeyRGVJNVRNVKBEDU-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.24
Rot. Bonds1

About 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione

2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478668) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478668
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESS=c1nc(N2CCOCC2)[nH]c2c1CCCCC2
InChIInChI=1S/C13H19N3OS/c18-12-10-4-2-1-3-5-11(10)14-13(15-12)16-6-8-17-9-7-16/h1-9H2,(H,14,15,18)
InChIKeyRGVJNVRNVKBEDU-UHFFFAOYSA-N
XLogP2.24
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione with MolForge

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Related Compounds

5-ethyl-6-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106476897
2-Morpholin-4-yl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477401
6-ethyl-5-methyl-2-morpholin-4-yl-1H-pyrimidine-4-thione
CID 106478155
2-(4-Methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478746
2-(4-Ethylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 106478786
2-morpholin-4-yl-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
CID 113839184
6-methyl-2-morpholin-4-yl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 113839309
2-Piperidin-1-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
CID 113839419

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478668) is 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is S=c1nc(N2CCOCC2)[nH]c2c1CCCCC2.
What is the InChIKey of 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is RGVJNVRNVKBEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c18-12-10-4-2-1-3-5-11(10)14-13(15-12)16-6-8-17-9-7-16/h1-9H2,(H,14,15,18).
What are the key properties of 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 265.38 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).