1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea

C31H26N4O4S — CID 132541612

IUPAC1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea
SMILESCCNC(=S)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C31H26N4O4S/c1-2-32-31(40)33(15-17-34-27(36)21-11-3-7-19-8-4-12-22(25(19)21)28(34)37)16-18-35-29(38)23-13-5-9-20-10-6-14-24(26(20)23)30(35)39/h3-14H,2,15-18H2,1H3,(H,32,40)
InChIKeyHAJBQKWWPRBNGK-UHFFFAOYSA-N
MW550.64 g/mol
LogP4.08
Rot. Bonds7

About 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea

1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea (PubChem CID 132541612) has the molecular formula C31H26N4O4S and a molecular weight of 550.64 g/mol. Its IUPAC name is 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea.

Molecular Properties

Compound Name1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea
PubChem CID132541612
Molecular FormulaC31H26N4O4S
Molecular Weight550.64 g/mol
Exact Mass550.17
IUPAC Name1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea
SMILESCCNC(=S)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C31H26N4O4S/c1-2-32-31(40)33(15-17-34-27(36)21-11-3-7-19-8-4-12-22(25(19)21)28(34)37)16-18-35-29(38)23-13-5-9-20-10-6-14-24(26(20)23)30(35)39/h3-14H,2,15-18H2,1H3,(H,32,40)
InChIKeyHAJBQKWWPRBNGK-UHFFFAOYSA-N
XLogP4.08
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]butylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 71175485
2-[2-(propylamino)ethyl]benzo[de]isoquinoline-1,3-dione
CID 53348110
2-(3-hydroxybutyl)benzo[de]isoquinoline-1,3-dione
CID 53348109
2-[3-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-methylamino]hexyl-methylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 16725978
2-[3-[bis(trimethylsilyl)amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 67079769
2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 68583900
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 143238287
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-propylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143238286
2,6-diamino-N,N-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]hexanamide
CID 177427945
2-[3-[2-[bis(2-hydroxyethyl)amino]ethyl-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]amino]propyl]benzo[de]isoquinoline-1,3-dione
CID 44553380

Frequently Asked Questions

What is the IUPAC name of 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea?
The IUPAC name of 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea (CID 132541612) is 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea.
What is the SMILES notation for 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea?
The canonical SMILES for 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea is CCNC(=S)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea?
The InChIKey is HAJBQKWWPRBNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O4S/c1-2-32-31(40)33(15-17-34-27(36)21-11-3-7-19-8-4-12-22(25(19)21)28(34)37)16-18-35-29(38)23-13-5-9-20-10-6-14-24(26(20)23)30(35)39/h3-14H,2,15-18H2,1H3,(H,32,40).
What are the key properties of 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea?
1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea has a molecular weight of 550.64 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3-ethylthiourea is sourced from PubChem (CID 132541612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).