N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline

C13H16N2S — CID 66400207

IUPACN-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1ccn(C)c1
InChIInChI=1S/C13H16N2S/c1-15-8-7-11(10-15)9-14-12-5-3-4-6-13(12)16-2/h3-8,10,14H,9H2,1-2H3
InChIKeyYVPHIRZHFIZSLO-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.36
Rot. Bonds4

About N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline

N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline (PubChem CID 66400207) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline
PubChem CID66400207
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline
SMILESCSc1ccccc1NCc1ccn(C)c1
InChIInChI=1S/C13H16N2S/c1-15-8-7-11(10-15)9-14-12-5-3-4-6-13(12)16-2/h3-8,10,14H,9H2,1-2H3
InChIKeyYVPHIRZHFIZSLO-UHFFFAOYSA-N
XLogP3.36
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399550
2-methyl-N-[(1-methylpyrrol-3-yl)methyl]pyridin-3-amine
CID 79041862
2-(diethylaminomethyl)-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399592
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66398320
2-methylsulfanyl-N-[(1-methyltriazol-4-yl)methyl]aniline
CID 62755411
2-methylsulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 14098781
1,3-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]pyrazol-4-amine
CID 104954401
2-bromo-5-fluoro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 107633333
N-[(2-methylphenyl)methyl]-2-methylsulfanylaniline
CID 43229992
4-chloro-2-methyl-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 66399769
N-[(1-methylpyrrol-3-yl)methyl]pentan-3-amine
CID 66399758
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline (CID 66400207) is N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline is CSc1ccccc1NCc1ccn(C)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline?
The InChIKey is YVPHIRZHFIZSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c1-15-8-7-11(10-15)9-14-12-5-3-4-6-13(12)16-2/h3-8,10,14H,9H2,1-2H3.
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline?
N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline has a molecular weight of 232.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-3-yl)methyl]-2-methylsulfanylaniline is sourced from PubChem (CID 66400207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).