N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C18H19N3OS — CID 9113158

IUPACN-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(CCOc1ccccc1)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C18H19N3OS/c1-21(10-11-22-13-6-3-2-4-7-13)17-16-14-8-5-9-15(14)23-18(16)20-12-19-17/h2-4,6-7,12H,5,8-11H2,1H3
InChIKeyDYFQYRRNZFFAHM-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.70
Rot. Bonds5

About N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 9113158) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID9113158
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC NameN-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESCN(CCOc1ccccc1)c1ncnc2sc3c(c12)CCC3
InChIInChI=1S/C18H19N3OS/c1-21(10-11-22-13-6-3-2-4-7-13)17-16-14-8-5-9-15(14)23-18(16)20-12-19-17/h2-4,6-7,12H,5,8-11H2,1H3
InChIKeyDYFQYRRNZFFAHM-UHFFFAOYSA-N
XLogP3.70
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-10-(morpholin-4-ylmethyl)-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9113160
N,N-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 806289
N-[(1-benzylimidazol-2-yl)methyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133324438
N,N-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4112641
N-methyl-4-[methyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butanamide
CID 91646190
3-[benzyl(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]butan-1-ol
CID 133445867
2-[2-hydroxyethyl(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 699526
N-methyl-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)acetamide
CID 56644599
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 8006782
N-methyl-N-(1-methylpiperidin-1-ium-4-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2378169
N-methyl-N-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 86902703
N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 51134825

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 9113158) is N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is CN(CCOc1ccccc1)c1ncnc2sc3c(c12)CCC3.
What is the InChIKey of N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is DYFQYRRNZFFAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-21(10-11-22-13-6-3-2-4-7-13)17-16-14-8-5-9-15(14)23-18(16)20-12-19-17/h2-4,6-7,12H,5,8-11H2,1H3.
What are the key properties of N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 325.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2-phenoxyethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 9113158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).