1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol

C22H28N2S — CID 145356535

IUPAC1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol
SMILESC1=c2ccccc2=NC2CC12.CC.CC(C)/C=N/c1ccccc1S
InChIInChI=1S/C10H13NS.C10H9N.C2H6/c1-8(2)7-11-9-5-3-4-6-10(9)12;1-2-4-9-7(3-1)5-8-6-10(8)11-9;1-2/h3-8,12H,1-2H3;1-5,8,10H,6H2;1-2H3/b11-7+;;
InChIKeyIJKMDZDTRWQNQP-FCVAESPPSA-N
MW352.55 g/mol
LogP4.85
Rot. Bonds2

About 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol

1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol (PubChem CID 145356535) has the molecular formula C22H28N2S and a molecular weight of 352.55 g/mol. Its IUPAC name is 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol.

Molecular Properties

Compound Name1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol
PubChem CID145356535
Molecular FormulaC22H28N2S
Molecular Weight352.55 g/mol
Exact Mass352.20
IUPAC Name1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol
SMILESC1=c2ccccc2=NC2CC12.CC.CC(C)/C=N/c1ccccc1S
InChIInChI=1S/C10H13NS.C10H9N.C2H6/c1-8(2)7-11-9-5-3-4-6-10(9)12;1-2-4-9-7(3-1)5-8-6-10(8)11-9;1-2/h3-8,12H,1-2H3;1-5,8,10H,6H2;1-2H3/b11-7+;;
InChIKeyIJKMDZDTRWQNQP-FCVAESPPSA-N
XLogP4.85
TPSA24.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.55
LogP ≤ 54.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol?
The IUPAC name of 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol (CID 145356535) is 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol.
What is the SMILES notation for 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol?
The canonical SMILES for 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol is C1=c2ccccc2=NC2CC12.CC.CC(C)/C=N/c1ccccc1S.
What is the InChIKey of 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol?
The InChIKey is IJKMDZDTRWQNQP-FCVAESPPSA-N. The full InChI is InChI=1S/C10H13NS.C10H9N.C2H6/c1-8(2)7-11-9-5-3-4-6-10(9)12;1-2-4-9-7(3-1)5-8-6-10(8)11-9;1-2/h3-8,12H,1-2H3;1-5,8,10H,6H2;1-2H3/b11-7+;;.
What are the key properties of 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol?
1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol has a molecular weight of 352.55 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,7a-dihydro-1H-cyclopropa[b]quinoline;ethane;2-(2-methylpropylideneamino)benzenethiol is sourced from PubChem (CID 145356535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).