(4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide

C20H16F4N4S — CID 41043990

IUPAC(4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
SMILESFc1ccc([C@@H]2c3nc[nH]c3CCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F4N4S/c21-14-6-4-12(5-7-14)18-17-16(25-11-26-17)8-9-28(18)19(29)27-15-3-1-2-13(10-15)20(22,23)24/h1-7,10-11,18H,8-9H2,(H,25,26)(H,27,29)/t18-/m1/s1
InChIKeyIEPCOEIITXRPMA-GOSISDBHSA-N
MW420.44 g/mol
LogP4.91
Rot. Bonds2

About (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide

(4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide (PubChem CID 41043990) has the molecular formula C20H16F4N4S and a molecular weight of 420.44 g/mol. Its IUPAC name is (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide.

Molecular Properties

Compound Name(4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
PubChem CID41043990
Molecular FormulaC20H16F4N4S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Name(4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
SMILESFc1ccc([C@@H]2c3nc[nH]c3CCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C20H16F4N4S/c21-14-6-4-12(5-7-14)18-17-16(25-11-26-17)8-9-28(18)19(29)27-15-3-1-2-13(10-15)20(22,23)24/h1-7,10-11,18H,8-9H2,(H,25,26)(H,27,29)/t18-/m1/s1
InChIKeyIEPCOEIITXRPMA-GOSISDBHSA-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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Related Compounds

N-(2,6-difluorophenyl)-4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 53145388
3-[[(4R)-4-[2-(trifluoromethoxy)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoic acid
CID 51971678
(2S)-2-(4-bromophenyl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carbothioamide
CID 1043560
N-(3-fluorophenyl)-8-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-1,7-naphthyridine-7-carboxamide
CID 68900549
2-ethyl-N-[3-(trifluoromethyl)phenyl]-1,3-oxazolidine-3-carbothioamide
CID 21320189
3,5-dimethyl-N-[3-(trifluoromethyl)phenyl]piperidine-1-carbothioamide
CID 19654078
(2R)-2-(1-methylpyrrol-2-yl)-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
CID 97010091
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbothioamide
CID 7136182
(1R)-N-[3-(trifluoromethyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59536396
methyl 3-[[4-(2,3,4-trifluorophenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]benzoate
CID 42650925
(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152866
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide?
The IUPAC name of (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide (CID 41043990) is (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide.
What is the SMILES notation for (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide?
The canonical SMILES for (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide is Fc1ccc([C@@H]2c3nc[nH]c3CCN2C(=S)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide?
The InChIKey is IEPCOEIITXRPMA-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16F4N4S/c21-14-6-4-12(5-7-14)18-17-16(25-11-26-17)8-9-28(18)19(29)27-15-3-1-2-13(10-15)20(22,23)24/h1-7,10-11,18H,8-9H2,(H,25,26)(H,27,29)/t18-/m1/s1.
What are the key properties of (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide?
(4R)-4-(4-fluorophenyl)-N-[3-(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 (4R)-4-(4-fluorophenyl)-N-[3-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide is sourced from PubChem (CID 41043990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).