[5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate

C32H18F6N6S3 — CID 163841506

IUPAC[5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(-c2nnc(-c3cccc(-c4ccc(C(F)(F)F)cc4)n3)s2)s1
InChIInChI=1S/C32H18F6N6S3/c33-31(34,35)19-11-7-17(8-12-19)21-3-1-5-23(41-21)27(39)46-28(40)25-15-16-26(45-25)30-44-43-29(47-30)24-6-2-4-22(42-24)18-9-13-20(14-10-18)32(36,37)38/h1-16,39-40H/b39-27+,40-28-
InChIKeyOMKFWGMOMXXZHY-QOEVGWSTSA-N
MW696.73 g/mol
LogP10.18
Rot. Bonds6

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

[5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate (PubChem CID 163841506) has the molecular formula C32H18F6N6S3 and a molecular weight of 696.73 g/mol. Its IUPAC name is [5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate.

Molecular Properties

Compound Name[5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
PubChem CID163841506
Molecular FormulaC32H18F6N6S3
Molecular Weight696.73 g/mol
Exact Mass696.07
IUPAC Name[5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(-c2nnc(-c3cccc(-c4ccc(C(F)(F)F)cc4)n3)s2)s1
InChIInChI=1S/C32H18F6N6S3/c33-31(34,35)19-11-7-17(8-12-19)21-3-1-5-23(41-21)27(39)46-28(40)25-15-16-26(45-25)30-44-43-29(47-30)24-6-2-4-22(42-24)18-9-13-20(14-10-18)32(36,37)38/h1-16,39-40H/b39-27+,40-28-
InChIKeyOMKFWGMOMXXZHY-QOEVGWSTSA-N
XLogP10.18
TPSA99.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 510.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

[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
bis[6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] benzene-1,3-dicarboximidothioate
CID 143560686
bis[6-[2-(trifluoromethyl)phenyl]pyridine-2-carboximidoyl] thiophene-2,5-dicarboximidothioate
CID 143560739
[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] 6-[4-(trifluoromethyl)phenyl]-1,2-dihydropyridine-2-carboximidothioate
CID 163986062
[[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] 1,10-phenanthroline-2,9-dicarboximidothioate
CID 143560783
N,N-dimethyl-6-[4-(trifluoromethyl)phenyl]pyridin-2-amine
CID 71304529
6-(4-tert-butylphenyl)pyridine-2-carboxamide
CID 22557494
2,5-bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]thiophene
CID 101437034
2-(5-thiophen-2-ylthiophen-2-yl)-4-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2741010

Frequently Asked Questions

What is the IUPAC name of [5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate?
The IUPAC name of [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) is [5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate.
What is the SMILES notation for [5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate?
The canonical SMILES for [5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate is [H]/N=C(\S/C(=N/[H])c1cccc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(-c2nnc(-c3cccc(-c4ccc(C(F)(F)F)cc4)n3)s2)s1.
What is the InChIKey of [5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate?
The InChIKey is OMKFWGMOMXXZHY-QOEVGWSTSA-N. The full InChI is InChI=1S/C32H18F6N6S3/c33-31(34,35)19-11-7-17(8-12-19)21-3-1-5-23(41-21)27(39)46-28(40)25-15-16-26(45-25)30-44-43-29(47-30)24-6-2-4-22(42-24)18-9-13-20(14-10-18)32(36,37)38/h1-16,39-40H/b39-27+,40-28-.
What are the key properties of [5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate?
[5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate has a molecular weight of 696.73 g/mol, XLogP of 10.18, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboximidoyl] 6-[4-(trifluoromethyl)phenyl]pyridine-2-carboximidothioate is sourced from PubChem (CID 163841506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).