N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine

C16H19ClN2S — CID 177371817

IUPACN'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cccc(Sc2ccccc2Cl)c1
InChIInChI=1S/C16H19ClN2S/c1-19(10-9-18)12-13-5-4-6-14(11-13)20-16-8-3-2-7-15(16)17/h2-8,11H,9-10,12,18H2,1H3
InChIKeyXNLYZRLJXSQPOY-UHFFFAOYSA-N
MW306.86 g/mol
LogP3.88
Rot. Bonds6

About N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine

N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine (PubChem CID 177371817) has the molecular formula C16H19ClN2S and a molecular weight of 306.86 g/mol. Its IUPAC name is N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine
PubChem CID177371817
Molecular FormulaC16H19ClN2S
Molecular Weight306.86 g/mol
Exact Mass306.10
IUPAC NameN'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine
SMILESCN(CCN)Cc1cccc(Sc2ccccc2Cl)c1
InChIInChI=1S/C16H19ClN2S/c1-19(10-9-18)12-13-5-4-6-14(11-13)20-16-8-3-2-7-15(16)17/h2-8,11H,9-10,12,18H2,1H3
InChIKeyXNLYZRLJXSQPOY-UHFFFAOYSA-N
XLogP3.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.86
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine (CID 177371817) is N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine is CN(CCN)Cc1cccc(Sc2ccccc2Cl)c1.
What is the InChIKey of N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine?
The InChIKey is XNLYZRLJXSQPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2S/c1-19(10-9-18)12-13-5-4-6-14(11-13)20-16-8-3-2-7-15(16)17/h2-8,11H,9-10,12,18H2,1H3.
What are the key properties of N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine?
N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine has a molecular weight of 306.86 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[3-(2-chlorophenyl)sulfanylphenyl]methyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 177371817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).