4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid

C17H12F3N3O2S — CID 3837215

IUPAC4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid
SMILESN#CN/C(=N/c1cccc(C(F)(F)F)c1)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)13-2-1-3-14(8-13)23-16(22-10-21)26-9-11-4-6-12(7-5-11)15(24)25/h1-8H,9H2,(H,22,23)(H,24,25)
InChIKeyHBSZUZRGKDMYLS-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.40
Rot. Bonds4

About 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid

4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid (PubChem CID 3837215) has the molecular formula C17H12F3N3O2S and a molecular weight of 379.36 g/mol. Its IUPAC name is 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid
PubChem CID3837215
Molecular FormulaC17H12F3N3O2S
Molecular Weight379.36 g/mol
Exact Mass379.06
IUPAC Name4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid
SMILESN#CN/C(=N/c1cccc(C(F)(F)F)c1)SCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12F3N3O2S/c18-17(19,20)13-2-1-3-14(8-13)23-16(22-10-21)26-9-11-4-6-12(7-5-11)15(24)25/h1-8H,9H2,(H,22,23)(H,24,25)
InChIKeyHBSZUZRGKDMYLS-UHFFFAOYSA-N
XLogP4.40
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid (CID 3837215) is 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid is N#CN/C(=N/c1cccc(C(F)(F)F)c1)SCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid?
The InChIKey is HBSZUZRGKDMYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O2S/c18-17(19,20)13-2-1-3-14(8-13)23-16(22-10-21)26-9-11-4-6-12(7-5-11)15(24)25/h1-8H,9H2,(H,22,23)(H,24,25).
What are the key properties of 4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid?
4-[[N-cyano-N'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid has a molecular weight of 379.36 g/mol, XLogP of 4.40, 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'-[3-(trifluoromethyl)phenyl]carbamimidoyl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 3837215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).