2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine

C11H14N4S — CID 96596567

IUPAC2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine
SMILESCc1nsc2c1-c1cnc(CCN)n1CC2
InChIInChI=1S/C11H14N4S/c1-7-11-8-6-13-10(2-4-12)15(8)5-3-9(11)16-14-7/h6H,2-5,12H2,1H3
InChIKeyLWJCMOXIAKITSE-UHFFFAOYSA-N
MW234.33 g/mol
LogP1.37
Rot. Bonds2

About 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine

2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine (PubChem CID 96596567) has the molecular formula C11H14N4S and a molecular weight of 234.33 g/mol. Its IUPAC name is 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine.

Molecular Properties

Compound Name2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine
PubChem CID96596567
Molecular FormulaC11H14N4S
Molecular Weight234.33 g/mol
Exact Mass234.09
IUPAC Name2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine
SMILESCc1nsc2c1-c1cnc(CCN)n1CC2
InChIInChI=1S/C11H14N4S/c1-7-11-8-6-13-10(2-4-12)15(8)5-3-9(11)16-14-7/h6H,2-5,12H2,1H3
InChIKeyLWJCMOXIAKITSE-UHFFFAOYSA-N
XLogP1.37
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.33
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine with MolForge

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Related Compounds

2-(12-methyl-4,6,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,9-tetraen-5-yl)ethanamine
CID 96610979
2-(5,6-dihydroimidazo[5,1-a][2,6]naphthyridin-3-yl)ethanamine
CID 96612045
2-(2,3-dihydro-1H-imidazo[1,2-c]imidazol-5-yl)ethanamine
CID 96635680
2-(7-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)ethanamine
CID 83828068
2-(3-methyl-1,2-thiazol-4-yl)ethanamine
CID 55289240
2-(1-tert-butyl-5-methylimidazol-2-yl)ethanamine
CID 83875902
2-[6-(4-bromo-3-methylphenyl)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl]ethanamine
CID 84609944
2-[1-(3,6-dimethylpyrazin-2-yl)imidazol-2-yl]ethanamine
CID 62410583
2-[1-(4-chlorophenyl)-5-methylimidazol-2-yl]ethanamine
CID 83896915
2-(7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl)ethanamine
CID 82409935
2-(5-deuterio-2,3-dimethyl-4-pyridinyl)ethanamine
CID 87957028
2-(5-bromoimidazo[1,5-a]pyridin-3-yl)ethanamine
CID 83843084

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine?
The IUPAC name of 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine (CID 96596567) is 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine.
What is the SMILES notation for 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine?
The canonical SMILES for 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine is Cc1nsc2c1-c1cnc(CCN)n1CC2.
What is the InChIKey of 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine?
The InChIKey is LWJCMOXIAKITSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4S/c1-7-11-8-6-13-10(2-4-12)15(8)5-3-9(11)16-14-7/h6H,2-5,12H2,1H3.
What are the key properties of 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine?
2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine has a molecular weight of 234.33 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-5-thia-4,9,11-triazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,10-tetraen-10-yl)ethanamine is sourced from PubChem (CID 96596567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).