N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide

C20H23N3O2S — CID 22915330

IUPACN-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide
SMILESCN(C)CCNc1ccc(CN(C)C=O)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C20H23N3O2S/c1-22(2)11-10-21-16-9-8-14(12-23(3)13-24)20-18(16)19(25)15-6-4-5-7-17(15)26-20/h4-9,13,21H,10-12H2,1-3H3
InChIKeyQTNOSRGRDBDEHP-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.98
Rot. Bonds7

About N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide

N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide (PubChem CID 22915330) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide.

Molecular Properties

Compound NameN-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide
PubChem CID22915330
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide
SMILESCN(C)CCNc1ccc(CN(C)C=O)c2sc3ccccc3c(=O)c12
InChIInChI=1S/C20H23N3O2S/c1-22(2)11-10-21-16-9-8-14(12-23(3)13-24)20-18(16)19(25)15-6-4-5-7-17(15)26-20/h4-9,13,21H,10-12H2,1-3H3
InChIKeyQTNOSRGRDBDEHP-UHFFFAOYSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide?
The IUPAC name of N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide (CID 22915330) is N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide.
What is the SMILES notation for N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide?
The canonical SMILES for N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide is CN(C)CCNc1ccc(CN(C)C=O)c2sc3ccccc3c(=O)c12.
What is the InChIKey of N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide?
The InChIKey is QTNOSRGRDBDEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-22(2)11-10-21-16-9-8-14(12-23(3)13-24)20-18(16)19(25)15-6-4-5-7-17(15)26-20/h4-9,13,21H,10-12H2,1-3H3.
What are the key properties of N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide?
N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide has a molecular weight of 369.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(dimethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl]-N-methylformamide is sourced from PubChem (CID 22915330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).