[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate

C21H14ClF3N4O2S — CID 2424515

IUPAC[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(C=NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1cccnc1
InChIInChI=1S/C21H14ClF3N4O2S/c22-17-8-5-15(21(23,24)25)10-18(17)28-20(32)29-27-11-13-3-6-16(7-4-13)31-19(30)14-2-1-9-26-12-14/h1-12H,(H2,28,29,32)
InChIKeyMDDZKZVZTNJLTQ-UHFFFAOYSA-N
MW478.88 g/mol
LogP5.29
Rot. Bonds5

About [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate

[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate (PubChem CID 2424515) has the molecular formula C21H14ClF3N4O2S and a molecular weight of 478.88 g/mol. Its IUPAC name is [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
PubChem CID2424515
Molecular FormulaC21H14ClF3N4O2S
Molecular Weight478.88 g/mol
Exact Mass478.05
IUPAC Name[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
SMILESO=C(Oc1ccc(C=NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1cccnc1
InChIInChI=1S/C21H14ClF3N4O2S/c22-17-8-5-15(21(23,24)25)10-18(17)28-20(32)29-27-11-13-3-6-16(7-4-13)31-19(30)14-2-1-9-26-12-14/h1-12H,(H2,28,29,32)
InChIKeyMDDZKZVZTNJLTQ-UHFFFAOYSA-N
XLogP5.29
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.88
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
CID 35796779
[4-(trifluoromethyl)phenyl] pyridine-3-carboxylate
CID 144826285
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 3-chlorobenzoate
CID 4522806
[4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzoate
CID 5369591
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxo-1-phenylethyl] pyridine-3-carboxylate
CID 3575715
[2-[(E)-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 19660394
N-[[4-[2-chloro-5-(trifluoromethyl)anilino]-4-oxobutan-2-ylidene]amino]pyridine-3-carboxamide
CID 5160563
[4-[(Z)-[[(2R)-oxolan-2-yl]methylcarbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate
CID 8897651
[4-[(phenylhydrazinylidene)methyl]phenyl] pyridine-3-carboxylate
CID 3277359
methyl 4-[[4-[(E)-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoate
CID 6904471
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(E)-(2,3-dimethoxyphenyl)methylideneamino]thiourea
CID 18281660
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate (CID 2424515) is [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is O=C(Oc1ccc(C=NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1)c1cccnc1.
What is the InChIKey of [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
The InChIKey is MDDZKZVZTNJLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S/c22-17-8-5-15(21(23,24)25)10-18(17)28-20(32)29-27-11-13-3-6-16(7-4-13)31-19(30)14-2-1-9-26-12-14/h1-12H,(H2,28,29,32).
What are the key properties of [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate?
[4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate has a molecular weight of 478.88 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 2424515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).