3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione

C10H8F2N2S — CID 10398787

IUPAC3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione
SMILESFc1cc(F)cc(Cn2cc[nH]c2=S)c1
InChIInChI=1S/C10H8F2N2S/c11-8-3-7(4-9(12)5-8)6-14-2-1-13-10(14)15/h1-5H,6H2,(H,13,15)
InChIKeyWPMVQUHUCQAOBU-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.87
Rot. Bonds2

About 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione

3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione (PubChem CID 10398787) has the molecular formula C10H8F2N2S and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione
PubChem CID10398787
Molecular FormulaC10H8F2N2S
Molecular Weight226.25 g/mol
Exact Mass226.04
IUPAC Name3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione
SMILESFc1cc(F)cc(Cn2cc[nH]c2=S)c1
InChIInChI=1S/C10H8F2N2S/c11-8-3-7(4-9(12)5-8)6-14-2-1-13-10(14)15/h1-5H,6H2,(H,13,15)
InChIKeyWPMVQUHUCQAOBU-UHFFFAOYSA-N
XLogP2.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Dibenzylthiourea
CID 838375
Imidazole-2-thiol, 4-phenyl-
CID 1132611
1,3-Dihydro-1-(2-phenylethyl)-2H-imidazole-2-thione
CID 690639
N-(Phenylmethyl)thiourea
CID 737375
1-benzyl-1H-imidazole-2-thiol
CID 667838
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
2H-Imidazole-2-thione, 1,3-dihydro-4-(4-fluorophenyl)-
CID 3022078
3-Benzyl-1,1-dimethyl-2-thiourea
CID 855080
5-Benzyl-1-propyl-1,3,5-triazinane-2-thione
CID 751582
1-Benzyl-5-ethyl-1,3,5-triazinane-2-thione
CID 751669
N,N-dimethyl-N'-(4-methylbenzyl)thiourea
CID 2737949
1-benzyl-5-(4-fluorophenyl)-1H-imidazole-2-thiol
CID 4962104

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione (CID 10398787) is 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione is Fc1cc(F)cc(Cn2cc[nH]c2=S)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione?
The InChIKey is WPMVQUHUCQAOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2S/c11-8-3-7(4-9(12)5-8)6-14-2-1-13-10(14)15/h1-5H,6H2,(H,13,15).
What are the key properties of 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione?
3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione has a molecular weight of 226.25 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 10398787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).