6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

C10H10F3N3S — CID 157042200

IUPAC6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
SMILESCc1nc2n(c1C(F)(F)F)CC(N=C=S)CC2
InChIInChI=1S/C10H10F3N3S/c1-6-9(10(11,12)13)16-4-7(14-5-17)2-3-8(16)15-6/h7H,2-4H2,1H3
InChIKeyRLTXSMGTHABIPA-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.63
Rot. Bonds1

About 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine

6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine (PubChem CID 157042200) has the molecular formula C10H10F3N3S and a molecular weight of 261.27 g/mol. Its IUPAC name is 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
PubChem CID157042200
Molecular FormulaC10H10F3N3S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
SMILESCc1nc2n(c1C(F)(F)F)CC(N=C=S)CC2
InChIInChI=1S/C10H10F3N3S/c1-6-9(10(11,12)13)16-4-7(14-5-17)2-3-8(16)15-6/h7H,2-4H2,1H3
InChIKeyRLTXSMGTHABIPA-UHFFFAOYSA-N
XLogP2.63
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?
The IUPAC name of 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine (CID 157042200) is 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine.
What is the SMILES notation for 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?
The canonical SMILES for 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine is Cc1nc2n(c1C(F)(F)F)CC(N=C=S)CC2.
What is the InChIKey of 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?
The InChIKey is RLTXSMGTHABIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3S/c1-6-9(10(11,12)13)16-4-7(14-5-17)2-3-8(16)15-6/h7H,2-4H2,1H3.
What are the key properties of 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine?
6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine has a molecular weight of 261.27 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isothiocyanato-2-methyl-3-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine is sourced from PubChem (CID 157042200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).