6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione

C18H20N2O2S2 — CID 142469191

IUPAC6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
SMILESCN(CCCS)c1ccc2c3c(cccc13)C(=O)N(CCS)C2=O
InChIInChI=1S/C18H20N2O2S2/c1-19(8-3-10-23)15-7-6-14-16-12(15)4-2-5-13(16)17(21)20(9-11-24)18(14)22/h2,4-7,23-24H,3,8-11H2,1H3
InChIKeyOEKXASXBFCIHSS-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.12
Rot. Bonds6

About 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione

6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 142469191) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID142469191
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione
SMILESCN(CCCS)c1ccc2c3c(cccc13)C(=O)N(CCS)C2=O
InChIInChI=1S/C18H20N2O2S2/c1-19(8-3-10-23)15-7-6-14-16-12(15)4-2-5-13(16)17(21)20(9-11-24)18(14)22/h2,4-7,23-24H,3,8-11H2,1H3
InChIKeyOEKXASXBFCIHSS-UHFFFAOYSA-N
XLogP3.12
TPSA40.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)-N-methylnitrous amide
CID 132523078
4-[6-(dimethylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]-2-methylbutanoic acid
CID 59398495
2-(2-azidoethyl)-6-(dimethylamino)benzo[de]isoquinoline-1,3-dione
CID 102499786
2-[3-[bis(3-aminopropyl)amino]propyl]-6-(diethylamino)benzo[de]isoquinoline-1,3-dione
CID 164520011
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
2-[3-(dimethylamino)propyl]-6-prop-2-enoxybenzo[de]isoquinoline-1,3-dione
CID 155341943
2-(4-bromophenyl)-6-[2-hydroxyethyl(methyl)amino]benzo[de]isoquinoline-1,3-dione
CID 1105091
tert-butyl 4-[1,3-dioxo-6-(N-phenylanilino)benzo[de]isoquinolin-2-yl]butanoate
CID 156857071
6-[bis(2-hydroxyethyl)amino]-2-methylbenzo[de]isoquinoline-1,3-dione
CID 4891328
2-decyl-6-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]anilino]benzo[de]isoquinoline-1,3-dione
CID 102353229
7,18-bis[3-(dimethylamino)propyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 3555371
6-[2-(diethylamino)ethylamino]-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 44579342

Frequently Asked Questions

What is the IUPAC name of 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione (CID 142469191) is 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione is CN(CCCS)c1ccc2c3c(cccc13)C(=O)N(CCS)C2=O.
What is the InChIKey of 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is OEKXASXBFCIHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-19(8-3-10-23)15-7-6-14-16-12(15)4-2-5-13(16)17(21)20(9-11-24)18(14)22/h2,4-7,23-24H,3,8-11H2,1H3.
What are the key properties of 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione?
6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 360.50 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl(3-sulfanylpropyl)amino]-2-(2-sulfanylethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 142469191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).