2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one

C20H24N2OS — CID 102581507

IUPAC2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
SMILESCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=S
InChIInChI=1S/C20H24N2OS/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
InChIKeyAPXRDNBQDKEDRL-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.98
Rot. Bonds7

About 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one

2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one (PubChem CID 102581507) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
PubChem CID102581507
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one
SMILESCCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=S
InChIInChI=1S/C20H24N2OS/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3
InChIKeyAPXRDNBQDKEDRL-UHFFFAOYSA-N
XLogP4.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(butylamino)-2-methylbenzo[de]isoquinoline-1,3-dione
CID 89468093
2-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
2-ethyl-6-(pentylamino)benzo[de]isoquinoline-1,3-dione
CID 86178642
6-(butylamino)-2-(3-oxobutyl)benzo[de]isoquinoline-1,3-dione
CID 149458345
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
10-[6-(octylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854398
12-[6-(octadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]dodecanoic acid
CID 171854384
10-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]decanoic acid
CID 171854376
2-butyl-6-(2-phenylselanylethylamino)benzo[de]isoquinoline-1,3-dione
CID 70689394
8-[6-(hexadecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]octanoic acid
CID 171854341
4-[1,3-dioxo-6-(undecylamino)benzo[de]isoquinolin-2-yl]butanoic acid
CID 171854350
11-[6-(dodecylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]undecanoic acid
CID 171854359

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one?
The IUPAC name of 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one (CID 102581507) is 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one?
The canonical SMILES for 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one is CCCCNc1ccc2c3c(cccc13)C(=O)N(CCCC)C2=S.
What is the InChIKey of 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one?
The InChIKey is APXRDNBQDKEDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-3-5-12-21-17-11-10-16-18-14(17)8-7-9-15(18)19(23)22(20(16)24)13-6-4-2/h7-11,21H,3-6,12-13H2,1-2H3.
What are the key properties of 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one?
2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one has a molecular weight of 340.49 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(butylamino)-3-sulfanylidenebenzo[de]isoquinolin-1-one is sourced from PubChem (CID 102581507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).