4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid

C16H12F3N3O2S — CID 6016961

IUPAC4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O2S/c17-16(18,19)12-3-1-2-4-13(12)21-15(25)22-20-9-10-5-7-11(8-6-10)14(23)24/h1-9H,(H,23,24)(H2,21,22,25)/b20-9-
InChIKeyQLWVAJIXPAKUKV-UKWGHVSLSA-N
MW367.35 g/mol
LogP3.72
Rot. Bonds4

About 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid

4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid (PubChem CID 6016961) has the molecular formula C16H12F3N3O2S and a molecular weight of 367.35 g/mol. Its IUPAC name is 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
PubChem CID6016961
Molecular FormulaC16H12F3N3O2S
Molecular Weight367.35 g/mol
Exact Mass367.06
IUPAC Name4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O2S/c17-16(18,19)12-3-1-2-4-13(12)21-15(25)22-20-9-10-5-7-11(8-6-10)14(23)24/h1-9H,(H,23,24)(H2,21,22,25)/b20-9-
InChIKeyQLWVAJIXPAKUKV-UKWGHVSLSA-N
XLogP3.72
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.35
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934474
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
1-[(3-nitrophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2370506
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
1-[(Z)-(2-phenyl-1H-indol-3-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 136746274
4-[(E)-(prop-2-enylcarbamothioylhydrazinylidene)methyl]benzoic acid
CID 6868487
1-[(E)-(3-methyl-1-phenyl-5-pyrrolidin-1-ylpyrazol-4-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 6905031
1-[(Z)-(5-piperidin-1-ylthiophen-2-yl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934391

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid (CID 6016961) is 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=N\NC(=S)Nc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid?
The InChIKey is QLWVAJIXPAKUKV-UKWGHVSLSA-N. The full InChI is InChI=1S/C16H12F3N3O2S/c17-16(18,19)12-3-1-2-4-13(12)21-15(25)22-20-9-10-5-7-11(8-6-10)14(23)24/h1-9H,(H,23,24)(H2,21,22,25)/b20-9-.
What are the key properties of 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid?
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid has a molecular weight of 367.35 g/mol, XLogP of 3.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 6016961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).