N,N-Dimethyl-4-((phenylthio)methyl)benzenamine

C15H17NS — CID 96780

IUPACN,N-dimethyl-4-(phenylsulfanylmethyl)aniline
SMILESCN(C)C1=CC=C(C=C1)CSC2=CC=CC=C2
InChIInChI=1S/C15H17NS/c1-16(2)14-10-8-13(9-11-14)12-17-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyGKZRKLAIOOGLFV-UHFFFAOYSA-N
MW243.40 g/mol
LogP4.10
Rot. Bonds4

About N,N-Dimethyl-4-((phenylthio)methyl)benzenamine

N,N-Dimethyl-4-((phenylthio)methyl)benzenamine (PubChem CID 96780) has the molecular formula C15H17NS and a molecular weight of 243.40 g/mol. Its IUPAC name is N,N-dimethyl-4-(phenylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN,N-Dimethyl-4-((phenylthio)methyl)benzenamine
PubChem CID96780
Molecular FormulaC15H17NS
Molecular Weight243.40 g/mol
Exact Mass243.11
IUPAC NameN,N-dimethyl-4-(phenylsulfanylmethyl)aniline
SMILESCN(C)C1=CC=C(C=C1)CSC2=CC=CC=C2
InChIInChI=1S/C15H17NS/c1-16(2)14-10-8-13(9-11-14)12-17-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
InChIKeyGKZRKLAIOOGLFV-UHFFFAOYSA-N
XLogP4.10
TPSA28.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity203

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-Dimethyl-4-((phenylthio)methyl)benzenamine?
The IUPAC name of N,N-Dimethyl-4-((phenylthio)methyl)benzenamine (CID 96780) is N,N-dimethyl-4-(phenylsulfanylmethyl)aniline.
What is the SMILES notation for N,N-Dimethyl-4-((phenylthio)methyl)benzenamine?
The canonical SMILES for N,N-Dimethyl-4-((phenylthio)methyl)benzenamine is CN(C)C1=CC=C(C=C1)CSC2=CC=CC=C2.
What is the InChIKey of N,N-Dimethyl-4-((phenylthio)methyl)benzenamine?
The InChIKey is GKZRKLAIOOGLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NS/c1-16(2)14-10-8-13(9-11-14)12-17-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3.
What are the key properties of N,N-Dimethyl-4-((phenylthio)methyl)benzenamine?
N,N-Dimethyl-4-((phenylthio)methyl)benzenamine has a molecular weight of 243.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-Dimethyl-4-((phenylthio)methyl)benzenamine is sourced from PubChem (CID 96780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).