4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol

C19H16Cl2N2OS — CID 69008914

IUPAC4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C19H16Cl2N2OS/c20-13-1-5-16(6-2-13)25-19-8-3-14(22)9-12(19)11-23-15-4-7-18(24)17(21)10-15/h1-10,23-24H,11,22H2
InChIKeyMVYILJJIBQJQNR-UHFFFAOYSA-N
MW391.32 g/mol
LogP6.04
Rot. Bonds5

About 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol

4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol (PubChem CID 69008914) has the molecular formula C19H16Cl2N2OS and a molecular weight of 391.32 g/mol. Its IUPAC name is 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol.

Molecular Properties

Compound Name4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol
PubChem CID69008914
Molecular FormulaC19H16Cl2N2OS
Molecular Weight391.32 g/mol
Exact Mass390.04
IUPAC Name4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol
SMILESNc1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(Cl)c2)c1
InChIInChI=1S/C19H16Cl2N2OS/c20-13-1-5-16(6-2-13)25-19-8-3-14(22)9-12(19)11-23-15-4-7-18(24)17(21)10-15/h1-10,23-24H,11,22H2
InChIKeyMVYILJJIBQJQNR-UHFFFAOYSA-N
XLogP6.04
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol?
The IUPAC name of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol (CID 69008914) is 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol.
What is the SMILES notation for 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol?
The canonical SMILES for 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol is Nc1ccc(Sc2ccc(Cl)cc2)c(CNc2ccc(O)c(Cl)c2)c1.
What is the InChIKey of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol?
The InChIKey is MVYILJJIBQJQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS/c20-13-1-5-16(6-2-13)25-19-8-3-14(22)9-12(19)11-23-15-4-7-18(24)17(21)10-15/h1-10,23-24H,11,22H2.
What are the key properties of 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol?
4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol has a molecular weight of 391.32 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-2-(4-chlorophenyl)sulfanylphenyl]methylamino]-2-chlorophenol is sourced from PubChem (CID 69008914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).