3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline

C11H13N3S — CID 79133511

IUPAC3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
SMILESCn1ccnc1CSc1cccc(N)c1
InChIInChI=1S/C11H13N3S/c1-14-6-5-13-11(14)8-15-10-4-2-3-9(12)7-10/h2-7H,8,12H2,1H3
InChIKeyPJETVBPZBLCKOW-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.29
Rot. Bonds3

About 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline

3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline (PubChem CID 79133511) has the molecular formula C11H13N3S and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
PubChem CID79133511
Molecular FormulaC11H13N3S
Molecular Weight219.31 g/mol
Exact Mass219.08
IUPAC Name3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline
SMILESCn1ccnc1CSc1cccc(N)c1
InChIInChI=1S/C11H13N3S/c1-14-6-5-13-11(14)8-15-10-4-2-3-9(12)7-10/h2-7H,8,12H2,1H3
InChIKeyPJETVBPZBLCKOW-UHFFFAOYSA-N
XLogP2.29
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[3-[(1-methylimidazol-2-yl)methylsulfanyl]phenyl]ethanamine
CID 64664020
3-[(1-methylimidazol-2-yl)methoxy]aniline
CID 39201154
3-[(2-ethyl-1,2,4-triazol-3-yl)methylsulfanyl]aniline
CID 79133781
2-[(1-methylimidazol-2-yl)methylsulfanyl]pyridine
CID 52662333
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667
3-[(2-methyltetrazol-5-yl)methylsulfanyl]aniline
CID 107043504
1-(3-aminophenyl)-3-(1-methylimidazol-2-yl)propan-2-one
CID 116577218
3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558685
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfanyl]aniline
CID 79134153
1-(3-aminophenyl)-5-(1-methylimidazol-2-yl)pentan-3-one
CID 114533349
2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 52662332
4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79149430

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline (CID 79133511) is 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline is Cn1ccnc1CSc1cccc(N)c1.
What is the InChIKey of 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline?
The InChIKey is PJETVBPZBLCKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S/c1-14-6-5-13-11(14)8-15-10-4-2-3-9(12)7-10/h2-7H,8,12H2,1H3.
What are the key properties of 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline?
3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline has a molecular weight of 219.31 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylimidazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79133511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).