3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione

C9H5ClF3N3S — CID 1476512

IUPAC3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1cnc(-n2cc[nH]c2=S)c(Cl)c1
InChIInChI=1S/C9H5ClF3N3S/c10-6-3-5(9(11,12)13)4-15-7(6)16-2-1-14-8(16)17/h1-4H,(H,14,17)
InChIKeyQEGOJMISDYCMLR-UHFFFAOYSA-N
MW279.67 g/mol
LogP3.60
Rot. Bonds1

About 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione

3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione (PubChem CID 1476512) has the molecular formula C9H5ClF3N3S and a molecular weight of 279.67 g/mol. Its IUPAC name is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione
PubChem CID1476512
Molecular FormulaC9H5ClF3N3S
Molecular Weight279.67 g/mol
Exact Mass278.98
IUPAC Name3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione
SMILESFC(F)(F)c1cnc(-n2cc[nH]c2=S)c(Cl)c1
InChIInChI=1S/C9H5ClF3N3S/c10-6-3-5(9(11,12)13)4-15-7(6)16-2-1-14-8(16)17/h1-4H,(H,14,17)
InChIKeyQEGOJMISDYCMLR-UHFFFAOYSA-N
XLogP3.60
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.67
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione (CID 1476512) is 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione is FC(F)(F)c1cnc(-n2cc[nH]c2=S)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione?
The InChIKey is QEGOJMISDYCMLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF3N3S/c10-6-3-5(9(11,12)13)4-15-7(6)16-2-1-14-8(16)17/h1-4H,(H,14,17).
What are the key properties of 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione?
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione has a molecular weight of 279.67 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-imidazole-2-thione is sourced from PubChem (CID 1476512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).