1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride

C20H24ClN3O4S — CID 21144228

IUPAC1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride
SMILESCCN(CCO)CC(C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12.Cl
InChIInChI=1S/C20H23N3O4S.ClH/c1-3-22(10-11-24)12-13(2)21-15-8-9-16(23(26)27)20-18(15)19(25)14-6-4-5-7-17(14)28-20;/h4-9,13,21,24H,3,10-12H2,1-2H3;1H
InChIKeySEYOKBGFWOGXBT-UHFFFAOYSA-N
MW437.95 g/mol
LogP3.86
Rot. Bonds8

About 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride

1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride (PubChem CID 21144228) has the molecular formula C20H24ClN3O4S and a molecular weight of 437.95 g/mol. Its IUPAC name is 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride
PubChem CID21144228
Molecular FormulaC20H24ClN3O4S
Molecular Weight437.95 g/mol
Exact Mass437.12
IUPAC Name1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride
SMILESCCN(CCO)CC(C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12.Cl
InChIInChI=1S/C20H23N3O4S.ClH/c1-3-22(10-11-24)12-13(2)21-15-8-9-16(23(26)27)20-18(15)19(25)14-6-4-5-7-17(14)28-20;/h4-9,13,21,24H,3,10-12H2,1-2H3;1H
InChIKeySEYOKBGFWOGXBT-UHFFFAOYSA-N
XLogP3.86
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride?
The IUPAC name of 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride (CID 21144228) is 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride.
What is the SMILES notation for 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride?
The canonical SMILES for 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride is CCN(CCO)CC(C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12.Cl.
What is the InChIKey of 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride?
The InChIKey is SEYOKBGFWOGXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S.ClH/c1-3-22(10-11-24)12-13(2)21-15-8-9-16(23(26)27)20-18(15)19(25)14-6-4-5-7-17(14)28-20;/h4-9,13,21,24H,3,10-12H2,1-2H3;1H.
What are the key properties of 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride?
1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride has a molecular weight of 437.95 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[ethyl(2-hydroxyethyl)amino]propan-2-ylamino]-4-nitrothioxanthen-9-one;hydrochloride is sourced from PubChem (CID 21144228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).