4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid

C16H12FN3O2S — CID 3351656

IUPAC4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid
SMILESN#CN/C(=N\c1ccccc1F)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12FN3O2S/c17-13-3-1-2-4-14(13)20-16(19-10-18)23-9-11-5-7-12(8-6-11)15(21)22/h1-8H,9H2,(H,19,20)(H,21,22)
InChIKeyOQABHGKNPDJRBB-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.52
Rot. Bonds4

About 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid

4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid (PubChem CID 3351656) has the molecular formula C16H12FN3O2S and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid
PubChem CID3351656
Molecular FormulaC16H12FN3O2S
Molecular Weight329.36 g/mol
Exact Mass329.06
IUPAC Name4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid
SMILESN#CN/C(=N\c1ccccc1F)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H12FN3O2S/c17-13-3-1-2-4-14(13)20-16(19-10-18)23-9-11-5-7-12(8-6-11)15(21)22/h1-8H,9H2,(H,19,20)(H,21,22)
InChIKeyOQABHGKNPDJRBB-UHFFFAOYSA-N
XLogP3.52
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-[2-(2-fluorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135468531
4-{[(5-Cyano-6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]methyl}benzoic acid
CID 135734203
3-Guanidino-4-(methylsulfinylmethyl)benzoic acid
CID 506099
4-[({(Cyanoimino)[3-(trifluoromethyl)anilino]methyl}sulfanyl)methyl]benzoic acid
CID 3837215
3-(2-Ethyl-isothioureido)-benzoic acid; hydriodide
CID 10823019
4-({[Anilino(cyanoimino)methyl]sulfanyl}methyl)benzoic acid
CID 5153783
3-[[Amino(ethylsulfanyl)methylidene]amino]benzoic acid;hydroiodide
CID 45260409
4-{[4-Oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 135478022
(Z)-methyl 4-((2-((4-fluorophenyl)amino)-4-oxothiazol-5(4H)-ylidene)methyl)benzoate
CID 135426152
Methyl 4-({2-[(2-fluorophenyl)azamethylene]-4-oxo-1,3-thiazolidin-5-ylidene}me thyl)benzoate
CID 135468527
4-(2-Ethyl-isothioureido)-benzoic acid; hydriodide
CID 10823018
5-[[5-(4-Carbamoylphenyl)-3-methyl-1,3,4-thiadiazol-2-ylidene]amino]-2-fluorobenzoic acid
CID 21920333

Frequently Asked Questions

What is the IUPAC name of 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid (CID 3351656) is 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid is N#CN/C(=N\c1ccccc1F)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid?
The InChIKey is OQABHGKNPDJRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O2S/c17-13-3-1-2-4-14(13)20-16(19-10-18)23-9-11-5-7-12(8-6-11)15(21)22/h1-8H,9H2,(H,19,20)(H,21,22).
What are the key properties of 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid?
4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-cyano-N'-(2-fluorophenyl)carbamimidoyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 3351656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).