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

C14H21N3OS — CID 106478746

IUPAC2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN1CCOC(c2nc(=S)c3c([nH]2)CCCCC3)C1
InChIInChI=1S/C14H21N3OS/c1-17-7-8-18-12(9-17)13-15-11-6-4-2-3-5-10(11)14(19)16-13/h12H,2-9H2,1H3,(H,15,16,19)
InChIKeyWXUGFXUFFJXYFY-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.41
Rot. Bonds1

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

2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (PubChem CID 106478746) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
PubChem CID106478746
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione
SMILESCN1CCOC(c2nc(=S)c3c([nH]2)CCCCC3)C1
InChIInChI=1S/C14H21N3OS/c1-17-7-8-18-12(9-17)13-15-11-6-4-2-3-5-10(11)14(19)16-13/h12H,2-9H2,1H3,(H,15,16,19)
InChIKeyWXUGFXUFFJXYFY-UHFFFAOYSA-N
XLogP2.41
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The IUPAC name of 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione (CID 106478746) is 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione.
What is the SMILES notation for 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The canonical SMILES for 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is CN1CCOC(c2nc(=S)c3c([nH]2)CCCCC3)C1.
What is the InChIKey of 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
The InChIKey is WXUGFXUFFJXYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-17-7-8-18-12(9-17)13-15-11-6-4-2-3-5-10(11)14(19)16-13/h12H,2-9H2,1H3,(H,15,16,19).
What are the key properties of 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione?
2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione has a molecular weight of 279.41 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylmorpholin-2-yl)-1,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidine-4-thione is sourced from PubChem (CID 106478746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).