2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline

C17H20N2S — CID 10062443

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline
SMILESC=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIInChI=1S/C17H20N2S/c1-4-13-9-10-17(15(18)11-13)20-16-8-6-5-7-14(16)12-19(2)3/h4-11H,1,12,18H2,2-3H3
InChIKeyROARIPXQVCVHPS-UHFFFAOYSA-N
MW284.43 g/mol
LogP4.12
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline (PubChem CID 10062443) has the molecular formula C17H20N2S and a molecular weight of 284.43 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline
PubChem CID10062443
Molecular FormulaC17H20N2S
Molecular Weight284.43 g/mol
Exact Mass284.13
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline
SMILESC=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIInChI=1S/C17H20N2S/c1-4-13-9-10-17(15(18)11-13)20-16-8-6-5-7-14(16)12-19(2)3/h4-11H,1,12,18H2,2-3H3
InChIKeyROARIPXQVCVHPS-UHFFFAOYSA-N
XLogP4.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline (CID 10062443) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline is C=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline?
The InChIKey is ROARIPXQVCVHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2S/c1-4-13-9-10-17(15(18)11-13)20-16-8-6-5-7-14(16)12-19(2)3/h4-11H,1,12,18H2,2-3H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline has a molecular weight of 284.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-ethenylaniline is sourced from PubChem (CID 10062443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).