[4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite

C15H16Cl2N2S — CID 126669993

IUPAC[4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite
SMILESCNc1ccc(CN(C)c2cc(Cl)ccc2SCl)cc1
InChIInChI=1S/C15H16Cl2N2S/c1-18-13-6-3-11(4-7-13)10-19(2)14-9-12(16)5-8-15(14)20-17/h3-9,18H,10H2,1-2H3
InChIKeyWPNLHDXLXRVIRS-UHFFFAOYSA-N
MW327.28 g/mol
LogP5.26
Rot. Bonds5

About [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite

[4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite (PubChem CID 126669993) has the molecular formula C15H16Cl2N2S and a molecular weight of 327.28 g/mol. Its IUPAC name is [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite.

Molecular Properties

Compound Name[4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite
PubChem CID126669993
Molecular FormulaC15H16Cl2N2S
Molecular Weight327.28 g/mol
Exact Mass326.04
IUPAC Name[4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite
SMILESCNc1ccc(CN(C)c2cc(Cl)ccc2SCl)cc1
InChIInChI=1S/C15H16Cl2N2S/c1-18-13-6-3-11(4-7-13)10-19(2)14-9-12(16)5-8-15(14)20-17/h3-9,18H,10H2,1-2H3
InChIKeyWPNLHDXLXRVIRS-UHFFFAOYSA-N
XLogP5.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.28
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite?
The IUPAC name of [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite (CID 126669993) is [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite.
What is the SMILES notation for [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite?
The canonical SMILES for [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite is CNc1ccc(CN(C)c2cc(Cl)ccc2SCl)cc1.
What is the InChIKey of [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite?
The InChIKey is WPNLHDXLXRVIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2S/c1-18-13-6-3-11(4-7-13)10-19(2)14-9-12(16)5-8-15(14)20-17/h3-9,18H,10H2,1-2H3.
What are the key properties of [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite?
[4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite has a molecular weight of 327.28 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[methyl-[[4-(methylamino)phenyl]methyl]amino]phenyl] thiohypochlorite is sourced from PubChem (CID 126669993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).