2-(1H-imidazol-2-ylmethylsulfanyl)aniline

C10H11N3S — CID 130603993

IUPAC2-(1H-imidazol-2-ylmethylsulfanyl)aniline
SMILESNc1ccccc1SCc1ncc[nH]1
InChIInChI=1S/C10H11N3S/c11-8-3-1-2-4-9(8)14-7-10-12-5-6-13-10/h1-6H,7,11H2,(H,12,13)
InChIKeyHBEFILCUWISSJT-UHFFFAOYSA-N
MW205.29 g/mol
LogP2.28
Rot. Bonds3

About 2-(1H-imidazol-2-ylmethylsulfanyl)aniline

2-(1H-imidazol-2-ylmethylsulfanyl)aniline (PubChem CID 130603993) has the molecular formula C10H11N3S and a molecular weight of 205.29 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylmethylsulfanyl)aniline
PubChem CID130603993
Molecular FormulaC10H11N3S
Molecular Weight205.29 g/mol
Exact Mass205.07
IUPAC Name2-(1H-imidazol-2-ylmethylsulfanyl)aniline
SMILESNc1ccccc1SCc1ncc[nH]1
InChIInChI=1S/C10H11N3S/c11-8-3-1-2-4-9(8)14-7-10-12-5-6-13-10/h1-6H,7,11H2,(H,12,13)
InChIKeyHBEFILCUWISSJT-UHFFFAOYSA-N
XLogP2.28
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.29
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(pyridin-4-ylmethylsulfanyl)aniline
CID 12618215
1H-imidazol-2-ylmethylsulfanylalumane
CID 154560306
(2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
CID 64529573
2-[[2-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]-1H-imidazole
CID 70637613
2-(2-aminophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 113315085
2-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]aniline
CID 43144094
2-(1H-imidazol-2-ylmethylamino)-2-phenylethanol
CID 63182355
2-[(2-bromophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476364
2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidine-6-thione
CID 106476482
1-(1H-imidazol-2-ylmethylsulfanyl)ethyl carbamodithioate
CID 21400628
4-(1H-benzimidazol-2-ylmethylsulfanyl)pyridin-3-amine
CID 43299793
2-(tert-butylsulfanylmethyl)-1H-imidazole
CID 126997669

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)aniline?
The IUPAC name of 2-(1H-imidazol-2-ylmethylsulfanyl)aniline (CID 130603993) is 2-(1H-imidazol-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 2-(1H-imidazol-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 2-(1H-imidazol-2-ylmethylsulfanyl)aniline is Nc1ccccc1SCc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-ylmethylsulfanyl)aniline?
The InChIKey is HBEFILCUWISSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3S/c11-8-3-1-2-4-9(8)14-7-10-12-5-6-13-10/h1-6H,7,11H2,(H,12,13).
What are the key properties of 2-(1H-imidazol-2-ylmethylsulfanyl)aniline?
2-(1H-imidazol-2-ylmethylsulfanyl)aniline has a molecular weight of 205.29 g/mol, XLogP of 2.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 130603993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).