(11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

C15H19N3S — CID 3000349

IUPAC(11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESC[C@H]1Cn2c(=S)[nH]c3cccc(c32)CN1CC1CC1
InChIInChI=1S/C15H19N3S/c1-10-7-18-14-12(9-17(10)8-11-5-6-11)3-2-4-13(14)16-15(18)19/h2-4,10-11H,5-9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyAKFJHUREZCFDBB-JTQLQIEISA-N
MW273.40 g/mol
LogP3.31
Rot. Bonds2

About (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione

(11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (PubChem CID 3000349) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.

Molecular Properties

Compound Name(11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
PubChem CID3000349
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name(11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
SMILESC[C@H]1Cn2c(=S)[nH]c3cccc(c32)CN1CC1CC1
InChIInChI=1S/C15H19N3S/c1-10-7-18-14-12(9-17(10)8-11-5-6-11)3-2-4-13(14)16-15(18)19/h2-4,10-11H,5-9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyAKFJHUREZCFDBB-JTQLQIEISA-N
XLogP3.31
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

R-82913
CID 3000237
Methyl-2-mercaptobenzimidazole
CID 3034478
Tivirapine
CID 3000323
(5S)-4,5,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione
CID 3000236
1,3-Dihydro-1-(1-methylethyl)-5-(trifluoromethyl)-2H-benzimidazole-2-thione
CID 2747503
9-Chloro-5-methyl-6-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydroimidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione
CID 3010454
(10R)-10-(dipropylamino)-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-2-thione
CID 44275616
4,5,6,7-Tetrahydro-5-methylimidazo(4,5,1-jk)(1,4)benzodiazepin-2(1H)-one
CID 130870
Imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione, 4,5,6,7-tetrahydro-5-methyl-6-(2-methyl-2-propenyl)-, (5S)-
CID 3000350
(+)-(S)-4,5,6,7-Tetrahydro-8-fluoro-5-methyl-6-(3-methyl-2-butenyl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2-(1H)-thione
CID 3000361
(12S)-6-chloro-12-methyl-10-(2-methylprop-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione
CID 3000781
(+)-(S)-8-Bromo-1,2,4,5,6,7-hexahydro-5-methyl-6-(3-methyl-2-butenyl)-2-thioxoimidazol[4,51-jk][1,4]benzodiazepine
CID 3000846

Frequently Asked Questions

What is the IUPAC name of (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The IUPAC name of (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione (CID 3000349) is (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione.
What is the SMILES notation for (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The canonical SMILES for (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is C[C@H]1Cn2c(=S)[nH]c3cccc(c32)CN1CC1CC1.
What is the InChIKey of (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
The InChIKey is AKFJHUREZCFDBB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H19N3S/c1-10-7-18-14-12(9-17(10)8-11-5-6-11)3-2-4-13(14)16-15(18)19/h2-4,10-11H,5-9H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione?
(11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione has a molecular weight of 273.40 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-10-(cyclopropylmethyl)-11-methyl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-thione is sourced from PubChem (CID 3000349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).