N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline

C16H19NS — CID 43757314

IUPACN-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C16H19NS/c1-12-7-8-14(9-13(12)2)11-17-15-5-4-6-16(10-15)18-3/h4-10,17H,11H2,1-3H3
InChIKeyRXOQDVUVADRKPY-UHFFFAOYSA-N
MW257.40 g/mol
LogP4.64
Rot. Bonds4

About N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline

N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline (PubChem CID 43757314) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
PubChem CID43757314
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCc2ccc(C)c(C)c2)c1
InChIInChI=1S/C16H19NS/c1-12-7-8-14(9-13(12)2)11-17-15-5-4-6-16(10-15)18-3/h4-10,17H,11H2,1-3H3
InChIKeyRXOQDVUVADRKPY-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 828986
2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
CID 79831774
N-[(3,4-dimethylphenyl)methyl]-3-fluoro-4-methylaniline
CID 43764440
N-[(3-methylfuran-2-yl)methyl]-3-methylsulfanylaniline
CID 115652470
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
N-methyl-4-[(3-methylsulfanylanilino)methyl]benzamide
CID 60961432
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904878
N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline
CID 66399223
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 115281331
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
N-[(4-methoxy-3-methylphenyl)methyl]-4-methylsulfanylaniline
CID 43759194
N-[(3,4-dimethylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60935517

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline (CID 43757314) is N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline is CSc1cccc(NCc2ccc(C)c(C)c2)c1.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline?
The InChIKey is RXOQDVUVADRKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-12-7-8-14(9-13(12)2)11-17-15-5-4-6-16(10-15)18-3/h4-10,17H,11H2,1-3H3.
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline?
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline has a molecular weight of 257.40 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 43757314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).