3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol

C16H14N2S — CID 143835490

IUPAC3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol
SMILESSc1cccc(C(c2ccccc2)c2cnc[nH]2)c1
InChIInChI=1S/C16H14N2S/c19-14-8-4-7-13(9-14)16(15-10-17-11-18-15)12-5-2-1-3-6-12/h1-11,16,19H,(H,17,18)
InChIKeyVGMRXRUAFNXYPV-UHFFFAOYSA-N
MW266.37 g/mol
LogP3.88
Rot. Bonds3

About 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol

3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol (PubChem CID 143835490) has the molecular formula C16H14N2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol.

Molecular Properties

Compound Name3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol
PubChem CID143835490
Molecular FormulaC16H14N2S
Molecular Weight266.37 g/mol
Exact Mass266.09
IUPAC Name3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol
SMILESSc1cccc(C(c2ccccc2)c2cnc[nH]2)c1
InChIInChI=1S/C16H14N2S/c19-14-8-4-7-13(9-14)16(15-10-17-11-18-15)12-5-2-1-3-6-12/h1-11,16,19H,(H,17,18)
InChIKeyVGMRXRUAFNXYPV-UHFFFAOYSA-N
XLogP3.88
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 53.88
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

8-[1H-imidazol-5-yl(phenyl)methyl]quinoline
CID 25122151
ethane;5-(1-phenylethyl)-1H-imidazole
CID 123176556
5-[(2-chlorophenyl)-(4-chlorophenyl)methyl]-1H-imidazole
CID 70163834
5-[1H-imidazol-5-yl(phenyl)methyl]-N,N-dimethylquinolin-3-amine
CID 59438663
[1H-imidazol-5-yl(phenyl)methyl] formate
CID 174651841
4-[(2-fluorophenyl)-(1H-imidazol-5-yl)methyl]pyridine
CID 25121755
(3-fluorophenyl)-(1H-imidazol-5-yl)methanol
CID 142075949
5-[bis(2-methylphenyl)methyl]-1H-imidazole
CID 13071795
[3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]phenyl]methanamine
CID 22450046
N-benzyl-1-(1H-imidazol-5-yl)-1-phenylmethanamine
CID 164896206
3-[1-(1H-imidazol-5-yl)-2,2,2-triphenylethyl]benzonitrile
CID 22450050
2-[[2-hydroxy-5-(4-hydroxyphenyl)phenyl]-(1H-imidazol-5-yl)methyl]-4-phenylphenol
CID 145235295

Frequently Asked Questions

What is the IUPAC name of 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol?
The IUPAC name of 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol (CID 143835490) is 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol.
What is the SMILES notation for 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol?
The canonical SMILES for 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol is Sc1cccc(C(c2ccccc2)c2cnc[nH]2)c1.
What is the InChIKey of 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol?
The InChIKey is VGMRXRUAFNXYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S/c19-14-8-4-7-13(9-14)16(15-10-17-11-18-15)12-5-2-1-3-6-12/h1-11,16,19H,(H,17,18).
What are the key properties of 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol?
3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol has a molecular weight of 266.37 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-imidazol-5-yl(phenyl)methyl]benzenethiol is sourced from PubChem (CID 143835490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).