2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline

C11H13N3S — CID 43436429

IUPAC2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
SMILESCc1cc(Sc2nccn2C)ccc1N
InChIInChI=1S/C11H13N3S/c1-8-7-9(3-4-10(8)12)15-11-13-5-6-14(11)2/h3-7H,12H2,1-2H3
InChIKeyXPTRZWPIORYHEL-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.46
Rot. Bonds2

About 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline

2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline (PubChem CID 43436429) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
PubChem CID43436429
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline
SMILESCc1cc(Sc2nccn2C)ccc1N
InChIInChI=1S/C11H13N3S/c1-8-7-9(3-4-10(8)12)15-11-13-5-6-14(11)2/h3-7H,12H2,1-2H3
InChIKeyXPTRZWPIORYHEL-UHFFFAOYSA-N
XLogP2.46
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline?
The IUPAC name of 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline (CID 43436429) is 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline.
What is the SMILES notation for 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline?
The canonical SMILES for 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline is Cc1cc(Sc2nccn2C)ccc1N.
What is the InChIKey of 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline?
The InChIKey is XPTRZWPIORYHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-8-7-9(3-4-10(8)12)15-11-13-5-6-14(11)2/h3-7H,12H2,1-2H3.
What are the key properties of 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline?
2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline has a molecular weight of 219.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1-methylimidazol-2-yl)sulfanylaniline is sourced from PubChem (CID 43436429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).