4-(1H-imidazol-2-ylmethyl)benzenethiol

C10H10N2S — CID 174396584

IUPAC4-(1H-imidazol-2-ylmethyl)benzenethiol
SMILESSc1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C10H10N2S/c13-9-3-1-8(2-4-9)7-10-11-5-6-12-10/h1-6,13H,7H2,(H,11,12)
InChIKeyGHLWCMKSFZLGNF-UHFFFAOYSA-N
MW190.27 g/mol
LogP2.29
Rot. Bonds2

About 4-(1H-imidazol-2-ylmethyl)benzenethiol

4-(1H-imidazol-2-ylmethyl)benzenethiol (PubChem CID 174396584) has the molecular formula C10H10N2S and a molecular weight of 190.27 g/mol. Its IUPAC name is 4-(1H-imidazol-2-ylmethyl)benzenethiol.

Molecular Properties

Compound Name4-(1H-imidazol-2-ylmethyl)benzenethiol
PubChem CID174396584
Molecular FormulaC10H10N2S
Molecular Weight190.27 g/mol
Exact Mass190.06
IUPAC Name4-(1H-imidazol-2-ylmethyl)benzenethiol
SMILESSc1ccc(Cc2ncc[nH]2)cc1
InChIInChI=1S/C10H10N2S/c13-9-3-1-8(2-4-9)7-10-11-5-6-12-10/h1-6,13H,7H2,(H,11,12)
InChIKeyGHLWCMKSFZLGNF-UHFFFAOYSA-N
XLogP2.29
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1H-imidazole;methanedithioic acid
CID 175933096
2-[[4-(1H-pyrrol-2-yl)phenyl]methyl]-1H-imidazole
CID 18426038
acetonitrile;2-benzyl-1H-imidazole
CID 23033706
2-[(4-nitrophenyl)methyl]-1H-imidazole;hydrochloride
CID 131874324
2-benzyl-1H-imidazole;iodic acid
CID 158114999
2-[(3,5-dimethylphenyl)methyl]-1H-imidazole
CID 174788270
5-(1H-imidazol-2-ylmethyl)-1H-indole
CID 66707386
2-benzyl-1H-imidazole;ethenyl(diphenyl)borane
CID 67927097
2-[(4-hexoxyphenyl)methyl]-1H-imidazole
CID 70637422
2-[3-(1H-imidazol-2-ylmethyl)phenyl]acetaldehyde
CID 87890417
3-benzyl-2-(1H-imidazol-2-ylmethyl)pyridine
CID 172839136
2-[(1,5-dimethylpyrrol-2-yl)methyl]-1H-imidazole
CID 170198207

Frequently Asked Questions

What is the IUPAC name of 4-(1H-imidazol-2-ylmethyl)benzenethiol?
The IUPAC name of 4-(1H-imidazol-2-ylmethyl)benzenethiol (CID 174396584) is 4-(1H-imidazol-2-ylmethyl)benzenethiol.
What is the SMILES notation for 4-(1H-imidazol-2-ylmethyl)benzenethiol?
The canonical SMILES for 4-(1H-imidazol-2-ylmethyl)benzenethiol is Sc1ccc(Cc2ncc[nH]2)cc1.
What is the InChIKey of 4-(1H-imidazol-2-ylmethyl)benzenethiol?
The InChIKey is GHLWCMKSFZLGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S/c13-9-3-1-8(2-4-9)7-10-11-5-6-12-10/h1-6,13H,7H2,(H,11,12).
What are the key properties of 4-(1H-imidazol-2-ylmethyl)benzenethiol?
4-(1H-imidazol-2-ylmethyl)benzenethiol has a molecular weight of 190.27 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-imidazol-2-ylmethyl)benzenethiol is sourced from PubChem (CID 174396584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).