4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide

C20H16F4N4S — CID 18553997

IUPAC4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
SMILESFc1ccc(C2c3nc[nH]c3CCN2C(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F4N4S/c21-14-5-1-12(2-6-14)18-17-16(25-11-26-17)9-10-28(18)19(29)27-15-7-3-13(4-8-15)20(22,23)24/h1-8,11,18H,9-10H2,(H,25,26)(H,27,29)
InChIKeyWLEADXSKRWMVBO-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.91
Rot. Bonds2

About 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide

4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide (PubChem CID 18553997) has the molecular formula C20H16F4N4S and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
PubChem CID18553997
Molecular FormulaC20H16F4N4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
SMILESFc1ccc(C2c3nc[nH]c3CCN2C(=S)Nc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H16F4N4S/c21-14-5-1-12(2-6-14)18-17-16(25-11-26-17)9-10-28(18)19(29)27-15-7-3-13(4-8-15)20(22,23)24/h1-8,11,18H,9-10H2,(H,25,26)(H,27,29)
InChIKeyWLEADXSKRWMVBO-UHFFFAOYSA-N
XLogP4.91
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide (CID 18553997) is 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide is Fc1ccc(C2c3nc[nH]c3CCN2C(=S)Nc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide?
The InChIKey is WLEADXSKRWMVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4S/c21-14-5-1-12(2-6-14)18-17-16(25-11-26-17)9-10-28(18)19(29)27-15-7-3-13(4-8-15)20(22,23)24/h1-8,11,18H,9-10H2,(H,25,26)(H,27,29).
What are the key properties of 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide?
4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide has a molecular weight of 420.44 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide is sourced from PubChem (CID 18553997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).