1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride

C21H27ClN2OS — CID 21144191

IUPAC1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CC)CC(C)Nc1ccc(C)c2sc3ccccc3c(=O)c12.Cl
InChIInChI=1S/C21H26N2OS.ClH/c1-5-23(6-2)13-15(4)22-17-12-11-14(3)21-19(17)20(24)16-9-7-8-10-18(16)25-21;/h7-12,15,22H,5-6,13H2,1-4H3;1H
InChIKeyWNNPLIGHJGEKBR-UHFFFAOYSA-N
MW390.98 g/mol
LogP5.29
Rot. Bonds6

About 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride

1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride (PubChem CID 21144191) has the molecular formula C21H27ClN2OS and a molecular weight of 390.98 g/mol. Its IUPAC name is 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride
PubChem CID21144191
Molecular FormulaC21H27ClN2OS
Molecular Weight390.98 g/mol
Exact Mass390.15
IUPAC Name1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride
SMILESCCN(CC)CC(C)Nc1ccc(C)c2sc3ccccc3c(=O)c12.Cl
InChIInChI=1S/C21H26N2OS.ClH/c1-5-23(6-2)13-15(4)22-17-12-11-14(3)21-19(17)20(24)16-9-7-8-10-18(16)25-21;/h7-12,15,22H,5-6,13H2,1-4H3;1H
InChIKeyWNNPLIGHJGEKBR-UHFFFAOYSA-N
XLogP5.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.98
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride?
The IUPAC name of 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride (CID 21144191) is 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride.
What is the SMILES notation for 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride?
The canonical SMILES for 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride is CCN(CC)CC(C)Nc1ccc(C)c2sc3ccccc3c(=O)c12.Cl.
What is the InChIKey of 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride?
The InChIKey is WNNPLIGHJGEKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS.ClH/c1-5-23(6-2)13-15(4)22-17-12-11-14(3)21-19(17)20(24)16-9-7-8-10-18(16)25-21;/h7-12,15,22H,5-6,13H2,1-4H3;1H.
What are the key properties of 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride?
1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride has a molecular weight of 390.98 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(diethylamino)propan-2-ylamino]-4-methylthioxanthen-9-one;hydrochloride is sourced from PubChem (CID 21144191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).