(1-benzylimidazol-4-yl)methanethiol

C11H12N2S — CID 144964531

IUPAC(1-benzylimidazol-4-yl)methanethiol
SMILESSCc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C11H12N2S/c14-8-11-7-13(9-12-11)6-10-4-2-1-3-5-10/h1-5,7,9,14H,6,8H2
InChIKeySVHIJTBQRRIHSR-UHFFFAOYSA-N
MW204.30 g/mol
LogP2.36
Rot. Bonds3

About (1-benzylimidazol-4-yl)methanethiol

(1-benzylimidazol-4-yl)methanethiol (PubChem CID 144964531) has the molecular formula C11H12N2S and a molecular weight of 204.30 g/mol. Its IUPAC name is (1-benzylimidazol-4-yl)methanethiol.

Molecular Properties

Compound Name(1-benzylimidazol-4-yl)methanethiol
PubChem CID144964531
Molecular FormulaC11H12N2S
Molecular Weight204.30 g/mol
Exact Mass204.07
IUPAC Name(1-benzylimidazol-4-yl)methanethiol
SMILESSCc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C11H12N2S/c14-8-11-7-13(9-12-11)6-10-4-2-1-3-5-10/h1-5,7,9,14H,6,8H2
InChIKeySVHIJTBQRRIHSR-UHFFFAOYSA-N
XLogP2.36
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylimidazol-4-yl)methanamine
CID 82281097
2-(1-benzylimidazol-4-yl)acetaldehyde
CID 83880657
4-benzyl-1-[(4-chlorophenyl)methyl]imidazole
CID 19352208
1-[(4-chlorophenyl)methyl]-4-(2-phenylethyl)imidazole
CID 67751239
N-[2-(1-benzylimidazol-4-yl)ethyl]propan-1-amine
CID 79985350
4-[(1-benzylimidazol-4-yl)methyl]heptane-3,5-dione
CID 67276883
(Z)-5-amino-2-[(1-benzylimidazol-4-yl)methyl]pent-2-enoic acid
CID 89448322
2-[2-(1-benzylimidazol-4-yl)ethoxy]benzoic acid
CID 57076106
[(2S)-3-(1-benzylimidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7019739
[1-(pyridin-4-ylmethyl)imidazol-4-yl]methanamine
CID 82468655
4-benzyl-1-(2-phenylethyl)imidazole
CID 23368311
[1-(pyridin-4-ylmethyl)imidazol-4-yl]methanamine;hydrochloride
CID 131637694

Frequently Asked Questions

What is the IUPAC name of (1-benzylimidazol-4-yl)methanethiol?
The IUPAC name of (1-benzylimidazol-4-yl)methanethiol (CID 144964531) is (1-benzylimidazol-4-yl)methanethiol.
What is the SMILES notation for (1-benzylimidazol-4-yl)methanethiol?
The canonical SMILES for (1-benzylimidazol-4-yl)methanethiol is SCc1cn(Cc2ccccc2)cn1.
What is the InChIKey of (1-benzylimidazol-4-yl)methanethiol?
The InChIKey is SVHIJTBQRRIHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S/c14-8-11-7-13(9-12-11)6-10-4-2-1-3-5-10/h1-5,7,9,14H,6,8H2.
What are the key properties of (1-benzylimidazol-4-yl)methanethiol?
(1-benzylimidazol-4-yl)methanethiol has a molecular weight of 204.30 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylimidazol-4-yl)methanethiol is sourced from PubChem (CID 144964531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).