(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione

C18H19N5S — CID 25142691

IUPAC(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione
SMILESCN1C(=S)c2c(ncn2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C18H19N5S/c1-21-17(24)15-16(23-14-9-5-8-13(14)20-18(21)23)19-11-22(15)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyRAUBPYMDHUGSNO-KGLIPLIRSA-N
MW337.45 g/mol
LogP2.65
Rot. Bonds2

About (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione

(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione (PubChem CID 25142691) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione.

Molecular Properties

Compound Name(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione
PubChem CID25142691
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione
SMILESCN1C(=S)c2c(ncn2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIInChI=1S/C18H19N5S/c1-21-17(24)15-16(23-14-9-5-8-13(14)20-18(21)23)19-11-22(15)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10H2,1H3/t13-,14+/m1/s1
InChIKeyRAUBPYMDHUGSNO-KGLIPLIRSA-N
XLogP2.65
TPSA36.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione with MolForge

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Related Compounds

(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-7-one
CID 10496436
(6aR,10aS)-2,3-dibenzyl-5-methyl-6a,7,8,9,10,10a-hexahydrobenzimidazolo[2,1-b]purin-4-one
CID 143688752
[(11R,15S)-5-benzyl-8-methyl-7-oxo-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-trien-4-yl] methyl carbonate
CID 67694729
4-[[4-(1,1-difluoroethyl)phenyl]methyl]-8-methyl-5-phenylsulfanyl-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
CID 58456650
(11S,15R)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 127027178
(15S)-5-anilino-4-[[4-(1-hydroxyethenyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 118601872
5-anilino-8-methyl-4-[(4-methylsulfonylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 130234607
(11R,15S)-5-(N-ethylanilino)-8-methyl-4-[[4-(5-methyl-2-pyridinyl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 163959409
4-[[(11R)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-4-yl]methyl]benzenesulfonamide
CID 155122455
4-[[(11R,16S)-5-anilino-8-methyl-7-oxo-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-4-yl]methyl]benzoic acid
CID 166867762
8-methyl-5-phenylsulfanyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 76788676
(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-4-ylphenyl)methyl]-1,4,8,10-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 46831151

Frequently Asked Questions

What is the IUPAC name of (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione?
The IUPAC name of (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione (CID 25142691) is (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione.
What is the SMILES notation for (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione?
The canonical SMILES for (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione is CN1C(=S)c2c(ncn2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.
What is the InChIKey of (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione?
The InChIKey is RAUBPYMDHUGSNO-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H19N5S/c1-21-17(24)15-16(23-14-9-5-8-13(14)20-18(21)23)19-11-22(15)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,5,8-10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione?
(11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione has a molecular weight of 337.45 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15S)-5-benzyl-8-methyl-1,3,5,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2(6),3,9-triene-7-thione is sourced from PubChem (CID 25142691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).