2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol

C33H38N4S — CID 142295892

IUPAC2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol
SMILESC1=CC=c2ccccc2=NC=1.C1=CC=c2cnccc2=NC=1.CC.CC.CC(C)/C=N/c1ccccc1S
InChIInChI=1S/C10H13NS.C10H7N.C9H6N2.2C2H6/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;1-2-5-11-9-4-6-10-7-8(9)3-1;2*1-2/h3-8,12H,1-2H3;1-3,5-8H;1,3-7H;2*1-2H3/b11-7+;;;;
InChIKeyWSKIQCZJFZTKKR-UTUIWUMXSA-N
MW522.76 g/mol
LogP6.32
Rot. Bonds2

About 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[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;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol (PubChem CID 142295892) has the molecular formula C33H38N4S and a molecular weight of 522.76 g/mol. Its IUPAC name is 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[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;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol
PubChem CID142295892
Molecular FormulaC33H38N4S
Molecular Weight522.76 g/mol
Exact Mass522.28
IUPAC Name2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol
SMILESC1=CC=c2ccccc2=NC=1.C1=CC=c2cnccc2=NC=1.CC.CC.CC(C)/C=N/c1ccccc1S
InChIInChI=1S/C10H13NS.C10H7N.C9H6N2.2C2H6/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;1-2-5-11-9-4-6-10-7-8(9)3-1;2*1-2/h3-8,12H,1-2H3;1-3,5-8H;1,3-7H;2*1-2H3/b11-7+;;;;
InChIKeyWSKIQCZJFZTKKR-UTUIWUMXSA-N
XLogP6.32
TPSA49.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.76
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[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;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol (CID 142295892) is 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[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;2,9-diazabicyclo[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;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol is C1=CC=c2ccccc2=NC=1.C1=CC=c2cnccc2=NC=1.CC.CC.CC(C)/C=N/c1ccccc1S.
What is the InChIKey of 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol?
The InChIKey is WSKIQCZJFZTKKR-UTUIWUMXSA-N. The full InChI is InChI=1S/C10H13NS.C10H7N.C9H6N2.2C2H6/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;1-2-5-11-9-4-6-10-7-8(9)3-1;2*1-2/h3-8,12H,1-2H3;1-3,5-8H;1,3-7H;2*1-2H3/b11-7+;;;;.
What are the key properties of 2-azabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;2,9-diazabicyclo[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;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol has a molecular weight of 522.76 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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;2,9-diazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene;ethane;2-(2-methylpropylideneamino)benzenethiol is sourced from PubChem (CID 142295892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).