2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

C20H19N3O2S — CID 53358078

IUPAC2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN(C)CCCSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H19N3O2S/c1-23(2)10-5-11-26-20-21-15-9-8-14-16(17(15)22-20)19(25)13-7-4-3-6-12(13)18(14)24/h3-4,6-9H,5,10-11H2,1-2H3,(H,21,22)
InChIKeyUKEXTKOOZRMBQF-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.38
Rot. Bonds5

About 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione

2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (PubChem CID 53358078) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
PubChem CID53358078
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
SMILESCN(C)CCCSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O
InChIInChI=1S/C20H19N3O2S/c1-23(2)10-5-11-26-20-21-15-9-8-14-16(17(15)22-20)19(25)13-7-4-3-6-12(13)18(14)24/h3-4,6-9H,5,10-11H2,1-2H3,(H,21,22)
InChIKeyUKEXTKOOZRMBQF-UHFFFAOYSA-N
XLogP3.38
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione (CID 53358078) is 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione.
What is the SMILES notation for 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The canonical SMILES for 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is CN(C)CCCSc1nc2c3c(ccc2[nH]1)C(=O)c1ccccc1C3=O.
What is the InChIKey of 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
The InChIKey is UKEXTKOOZRMBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-23(2)10-5-11-26-20-21-15-9-8-14-16(17(15)22-20)19(25)13-7-4-3-6-12(13)18(14)24/h3-4,6-9H,5,10-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione?
2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione has a molecular weight of 365.46 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylsulfanyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione is sourced from PubChem (CID 53358078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).