2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol

C22H26N2S — CID 144894752

IUPAC2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol
SMILESC1=CC=c2ccccc2=NC=1.CC.CC(C)/C=N/c1ccccc1S
InChIInChI=1S/C10H13NS.C10H7N.C2H6/c1-8(2)7-11-9-5-3-4-6-10(9)12;1-2-7-10-9(5-1)6-3-4-8-11-10;1-2/h3-8,12H,1-2H3;1-3,5-8H;1-2H3/b11-7+;;
InChIKeyYCSDMTYGAFGDHS-FCVAESPPSA-N
MW350.53 g/mol
LogP5.13
Rot. Bonds2

About 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol

2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol (PubChem CID 144894752) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol.

Molecular Properties

Compound Name2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol
PubChem CID144894752
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC Name2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol
SMILESC1=CC=c2ccccc2=NC=1.CC.CC(C)/C=N/c1ccccc1S
InChIInChI=1S/C10H13NS.C10H7N.C2H6/c1-8(2)7-11-9-5-3-4-6-10(9)12;1-2-7-10-9(5-1)6-3-4-8-11-10;1-2/h3-8,12H,1-2H3;1-3,5-8H;1-2H3/b11-7+;;
InChIKeyYCSDMTYGAFGDHS-FCVAESPPSA-N
XLogP5.13
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol?
The IUPAC name of 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol (CID 144894752) is 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol.
What is the SMILES notation for 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol?
The canonical SMILES for 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol is C1=CC=c2ccccc2=NC=1.CC.CC(C)/C=N/c1ccccc1S.
What is the InChIKey of 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol?
The InChIKey is YCSDMTYGAFGDHS-FCVAESPPSA-N. The full InChI is InChI=1S/C10H13NS.C10H7N.C2H6/c1-8(2)7-11-9-5-3-4-6-10(9)12;1-2-7-10-9(5-1)6-3-4-8-11-10;1-2/h3-8,12H,1-2H3;1-3,5-8H;1-2H3/b11-7+;;.
What are the key properties of 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol?
2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol has a molecular weight of 350.53 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol is sourced from PubChem (CID 144894752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).