10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride

C13H14Cl2N2OS — CID 174642281

IUPAC10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride
SMILESCl.Cl.Nc1ccc2c(c1)S(=O)c1cc(N)ccc1C2
InChIInChI=1S/C13H12N2OS.2ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)17(16)12(8)6-10;;/h1-4,6-7H,5,14-15H2;2*1H
InChIKeyCHPNPWUJETXVMB-UHFFFAOYSA-N
MW317.24 g/mol
LogP2.77
Rot. Bonds

About 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride

10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride (PubChem CID 174642281) has the molecular formula C13H14Cl2N2OS and a molecular weight of 317.24 g/mol. Its IUPAC name is 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride.

Molecular Properties

Compound Name10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride
PubChem CID174642281
Molecular FormulaC13H14Cl2N2OS
Molecular Weight317.24 g/mol
Exact Mass316.02
IUPAC Name10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride
SMILESCl.Cl.Nc1ccc2c(c1)S(=O)c1cc(N)ccc1C2
InChIInChI=1S/C13H12N2OS.2ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)17(16)12(8)6-10;;/h1-4,6-7H,5,14-15H2;2*1H
InChIKeyCHPNPWUJETXVMB-UHFFFAOYSA-N
XLogP2.77
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride?
The IUPAC name of 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride (CID 174642281) is 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride.
What is the SMILES notation for 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride?
The canonical SMILES for 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride is Cl.Cl.Nc1ccc2c(c1)S(=O)c1cc(N)ccc1C2.
What is the InChIKey of 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride?
The InChIKey is CHPNPWUJETXVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS.2ClH/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)17(16)12(8)6-10;;/h1-4,6-7H,5,14-15H2;2*1H.
What are the key properties of 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride?
10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride has a molecular weight of 317.24 g/mol, XLogP of 2.77, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-oxo-9H-thioxanthene-3,6-diamine;dihydrochloride is sourced from PubChem (CID 174642281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).