[3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate

C38H28F6N6S2 — CID 143560785

IUPAC[3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1cc(-c2nnc(-c3cccc(-c4ccc(C(F)(F)F)cc4)n3)s2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H28F6N6S2/c1-36(2,3)27-19-23(32(45)51-33(46)30-8-4-6-28(47-30)21-10-14-25(15-11-21)37(39,40)41)18-24(20-27)34-49-50-35(52-34)31-9-5-7-29(48-31)22-12-16-26(17-13-22)38(42,43)44/h4-20,45-46H,1-3H3/b45-32-,46-33+
InChIKeyOOLJXVJVHZBTTP-LYMMUPKVSA-N
MW746.81 g/mol
LogP11.42
Rot. Bonds6

About [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate

[3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate (PubChem CID 143560785) has the molecular formula C38H28F6N6S2 and a molecular weight of 746.81 g/mol. Its IUPAC name is [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate.

Molecular Properties

Compound Name[3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
PubChem CID143560785
Molecular FormulaC38H28F6N6S2
Molecular Weight746.81 g/mol
Exact Mass746.17
IUPAC Name[3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1cc(-c2nnc(-c3cccc(-c4ccc(C(F)(F)F)cc4)n3)s2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H28F6N6S2/c1-36(2,3)27-19-23(32(45)51-33(46)30-8-4-6-28(47-30)21-10-14-25(15-11-21)37(39,40)41)18-24(20-27)34-49-50-35(52-34)31-9-5-7-29(48-31)22-12-16-26(17-13-22)38(42,43)44/h4-20,45-46H,1-3H3/b45-32-,46-33+
InChIKeyOOLJXVJVHZBTTP-LYMMUPKVSA-N
XLogP11.42
TPSA99.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.81
LogP ≤ 511.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
CID 163841506
bis[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] benzene-1,3-dicarboximidothioate
CID 143560686
[6-[3-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 7-[5-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]-1,2-dihydro-1,8-naphthyridine-2-carboximidothioate
CID 163509918
[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-[3-[4-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1-thia-3-azoniacyclobuta-2,3-dien-2-yl]benzenecarboximidoyl]sulfanylmethylidene]azanium
CID 163805830
[[9,9-dimethyl-7-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]fluorene-2-carboximidoyl]sulfanyl-[6-[4-(trifluoromethyl)phenyl]-2H-pyridin-1-id-2-yl]methylidene]azanium
CID 163986061
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate
CID 143560739
bis[6-(9,9-dimethylfluoren-2-yl)pyridine-2-carboximidoyl] benzene-1,4-dicarboximidothioate
CID 89222018
bis(6-pyridin-2-ylpyridine-2-carboximidoyl) benzene-1,4-dicarboximidothioate
CID 89222002
6-(4-tert-butylphenyl)pyridine-2-carboxamide
CID 22557494
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] 1,10-phenanthroline-2,9-dicarboximidothioate
CID 143560783
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802
2-(4-tert-butylphenyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyridine
CID 129314749

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate?
The IUPAC name of [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate (CID 143560785) is [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate.
What is the SMILES notation for [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate?
The canonical SMILES for [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1cc(-c2nnc(-c3cccc(-c4ccc(C(F)(F)F)cc4)n3)s2)cc(C(C)(C)C)c1.
What is the InChIKey of [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate?
The InChIKey is OOLJXVJVHZBTTP-LYMMUPKVSA-N. The full InChI is InChI=1S/C38H28F6N6S2/c1-36(2,3)27-19-23(32(45)51-33(46)30-8-4-6-28(47-30)21-10-14-25(15-11-21)37(39,40)41)18-24(20-27)34-49-50-35(52-34)31-9-5-7-29(48-31)22-12-16-26(17-13-22)38(42,43)44/h4-20,45-46H,1-3H3/b45-32-,46-33+.
What are the key properties of [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate?
[3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate has a molecular weight of 746.81 g/mol, XLogP of 11.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]benzenecarboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate is sourced from PubChem (CID 143560785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).