N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline

C14H18N2S — CID 66399223

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline
SMILESCCn1ccc(CNc2cccc(SC)c2)c1
InChIInChI=1S/C14H18N2S/c1-3-16-8-7-12(11-16)10-15-13-5-4-6-14(9-13)17-2/h4-9,11,15H,3,10H2,1-2H3
InChIKeyPSTVQONSNRNNSE-UHFFFAOYSA-N
MW246.38 g/mol
LogP3.84
Rot. Bonds5

About N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline

N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline (PubChem CID 66399223) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline
PubChem CID66399223
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline
SMILESCCn1ccc(CNc2cccc(SC)c2)c1
InChIInChI=1S/C14H18N2S/c1-3-16-8-7-12(11-16)10-15-13-5-4-6-14(9-13)17-2/h4-9,11,15H,3,10H2,1-2H3
InChIKeyPSTVQONSNRNNSE-UHFFFAOYSA-N
XLogP3.84
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-ethylpyrrol-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 66416292
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 66400274
3-[(1-ethylpyrrol-3-yl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 66414740
N-[(3,4-dimethylphenyl)methyl]-3-methylsulfanylaniline
CID 43757314
N-[(4-ethoxyphenyl)methyl]-3-methylsulfanylaniline
CID 828986
2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
CID 79831774
3-methylsulfanyl-N-[(4-propoxyphenyl)methyl]aniline
CID 29041093
N-[(1-ethylpyrrol-3-yl)methyl]-3,5-dimethoxyaniline
CID 66398806
3-methylsulfanyl-N-[(3-propoxyphenyl)methyl]aniline
CID 60961433
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
3-[3-[(1-ethylpyrrol-3-yl)methylamino]phenyl]-1,3-oxazolidin-2-one
CID 66414553
N-[(1-ethylpyrrol-3-yl)methyl]quinolin-6-amine
CID 66415969

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline (CID 66399223) is N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline is CCn1ccc(CNc2cccc(SC)c2)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline?
The InChIKey is PSTVQONSNRNNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-3-16-8-7-12(11-16)10-15-13-5-4-6-14(9-13)17-2/h4-9,11,15H,3,10H2,1-2H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline?
N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline has a molecular weight of 246.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 66399223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).