5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline

C11H12N2S2 — CID 112640823

IUPAC5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline
SMILESCc1ccc(SCc2cncs2)c(N)c1
InChIInChI=1S/C11H12N2S2/c1-8-2-3-11(10(12)4-8)14-6-9-5-13-7-15-9/h2-5,7H,6,12H2,1H3
InChIKeyRKELMRVZSAEVLW-UHFFFAOYSA-N
MW236.37 g/mol
LogP3.33
Rot. Bonds3

About 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline

5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline (PubChem CID 112640823) has the molecular formula C11H12N2S2 and a molecular weight of 236.37 g/mol. Its IUPAC name is 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline
PubChem CID112640823
Molecular FormulaC11H12N2S2
Molecular Weight236.37 g/mol
Exact Mass236.04
IUPAC Name5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline
SMILESCc1ccc(SCc2cncs2)c(N)c1
InChIInChI=1S/C11H12N2S2/c1-8-2-3-11(10(12)4-8)14-6-9-5-13-7-15-9/h2-5,7H,6,12H2,1H3
InChIKeyRKELMRVZSAEVLW-UHFFFAOYSA-N
XLogP3.33
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.37
LogP ≤ 53.33
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 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline?
The IUPAC name of 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline (CID 112640823) is 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline.
What is the SMILES notation for 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline?
The canonical SMILES for 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline is Cc1ccc(SCc2cncs2)c(N)c1.
What is the InChIKey of 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline?
The InChIKey is RKELMRVZSAEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S2/c1-8-2-3-11(10(12)4-8)14-6-9-5-13-7-15-9/h2-5,7H,6,12H2,1H3.
What are the key properties of 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline?
5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline has a molecular weight of 236.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(1,3-thiazol-5-ylmethylsulfanyl)aniline is sourced from PubChem (CID 112640823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).