N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline

C16H15Cl2NS — CID 63448914

IUPACN-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H15Cl2NS/c1-2-10-20-16-9-4-3-8-15(16)19-11-12-13(17)6-5-7-14(12)18/h2-9,19H,1,10-11H2
InChIKeyMWACONFHVUQQSI-UHFFFAOYSA-N
MW324.28 g/mol
LogP5.88
Rot. Bonds6

About N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline

N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline (PubChem CID 63448914) has the molecular formula C16H15Cl2NS and a molecular weight of 324.28 g/mol. Its IUPAC name is N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline.

Molecular Properties

Compound NameN-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
PubChem CID63448914
Molecular FormulaC16H15Cl2NS
Molecular Weight324.28 g/mol
Exact Mass323.03
IUPAC NameN-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline
SMILESC=CCSc1ccccc1NCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H15Cl2NS/c1-2-10-20-16-9-4-3-8-15(16)19-11-12-13(17)6-5-7-14(12)18/h2-9,19H,1,10-11H2
InChIKeyMWACONFHVUQQSI-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.28
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63449356
N-[(3-fluorophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 60695888
2-prop-2-enylsulfanyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409401
2-prop-2-enylsulfanyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63051218
N-(2-prop-2-enylsulfanylphenyl)formamide
CID 64992563
N-(2-ethylbutyl)-2-prop-2-enylsulfanylaniline
CID 63448960
N-(2-methylbutyl)-2-prop-2-enylsulfanylaniline
CID 60927970
N-[(3-fluoro-4-methylphenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63646242
N-[(1-methylimidazol-2-yl)methyl]-2-prop-2-enylsulfanylaniline
CID 55024778
2-[2-[(2-chloro-6-fluorophenyl)methylamino]phenyl]sulfanylacetamide
CID 43231940
N-(1,3-benzodioxol-5-ylmethyl)-2-prop-2-enylsulfanylaniline
CID 60695610
3-chloro-2-[[2-(trifluoromethylsulfanyl)anilino]methyl]phenol
CID 114317962

Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The IUPAC name of N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline (CID 63448914) is N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline.
What is the SMILES notation for N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The canonical SMILES for N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline is C=CCSc1ccccc1NCc1c(Cl)cccc1Cl.
What is the InChIKey of N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline?
The InChIKey is MWACONFHVUQQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NS/c1-2-10-20-16-9-4-3-8-15(16)19-11-12-13(17)6-5-7-14(12)18/h2-9,19H,1,10-11H2.
What are the key properties of N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline?
N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline has a molecular weight of 324.28 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dichlorophenyl)methyl]-2-prop-2-enylsulfanylaniline is sourced from PubChem (CID 63448914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).