3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione

C9H5F3N2S — CID 62815392

IUPAC3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
SMILESFc1cc(F)c(-n2cc[nH]c2=S)cc1F
InChIInChI=1S/C9H5F3N2S/c10-5-3-7(12)8(4-6(5)11)14-2-1-13-9(14)15/h1-4H,(H,13,15)
InChIKeyHULFPODBRIHETN-UHFFFAOYSA-N
MW230.21 g/mol
LogP2.95
Rot. Bonds1

About 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione

3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione (PubChem CID 62815392) has the molecular formula C9H5F3N2S and a molecular weight of 230.21 g/mol. Its IUPAC name is 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
PubChem CID62815392
Molecular FormulaC9H5F3N2S
Molecular Weight230.21 g/mol
Exact Mass230.01
IUPAC Name3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione
SMILESFc1cc(F)c(-n2cc[nH]c2=S)cc1F
InChIInChI=1S/C9H5F3N2S/c10-5-3-7(12)8(4-6(5)11)14-2-1-13-9(14)15/h1-4H,(H,13,15)
InChIKeyHULFPODBRIHETN-UHFFFAOYSA-N
XLogP2.95
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Allyl-3-phenyl-2-thiourea
CID 1549745
1-Methyl-3-phenylthiourea
CID 698294
(2,4-Difluorophenyl)thiourea
CID 2734207
Thiourea, N-ethyl-N-phenyl-
CID 825369
4-Fluorophenylthiourea
CID 693061
1-Methyl-1-phenylthiourea
CID 723631
1-Phenyl-3-propyl-2-thiourea
CID 2760408
1,3-Bis(2-fluorophenyl)-2-thiourea
CID 714569
(3-Fluorophenyl)thiourea
CID 2734799
Thiourea, N-ethyl-N'-phenyl-
CID 2063659
3-Butyl-1-phenylthiourea
CID 3034183
2,3,4-Trifluorophenylthiourea
CID 2777971

Frequently Asked Questions

What is the IUPAC name of 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione (CID 62815392) is 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione is Fc1cc(F)c(-n2cc[nH]c2=S)cc1F.
What is the InChIKey of 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione?
The InChIKey is HULFPODBRIHETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2S/c10-5-3-7(12)8(4-6(5)11)14-2-1-13-9(14)15/h1-4H,(H,13,15).
What are the key properties of 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione?
3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione has a molecular weight of 230.21 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,5-trifluorophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 62815392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).