4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid

C15H12Cl3N3O4S — CID 2829932

IUPAC4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H12Cl3N3O4S/c16-15(17,18)13(20-11(22)10-2-1-7-25-10)21-14(26)19-9-5-3-8(4-6-9)12(23)24/h1-7,13H,(H,20,22)(H,23,24)(H2,19,21,26)
InChIKeyPIYZJAXNXSJEHH-UHFFFAOYSA-N
MW436.70 g/mol
LogP3.39
Rot. Bonds5

About 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid

4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid (PubChem CID 2829932) has the molecular formula C15H12Cl3N3O4S and a molecular weight of 436.70 g/mol. Its IUPAC name is 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid
PubChem CID2829932
Molecular FormulaC15H12Cl3N3O4S
Molecular Weight436.70 g/mol
Exact Mass434.96
IUPAC Name4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H12Cl3N3O4S/c16-15(17,18)13(20-11(22)10-2-1-7-25-10)21-14(26)19-9-5-3-8(4-6-9)12(23)24/h1-7,13H,(H,20,22)(H,23,24)(H2,19,21,26)
InChIKeyPIYZJAXNXSJEHH-UHFFFAOYSA-N
XLogP3.39
TPSA103.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.70
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Furan-2-carboxylic acid [2,2,2-trichloro-1-(3-m-tolyl-thioureido)-ethyl]-amide
CID 3094957
N-(2-furylmethyl)-N'-[4-(4-morpholinylcarbonyl)phenyl]thiourea
CID 970217
4-({[(2-Furylmethyl)amino]carbonothioyl}amino)benzamide
CID 971328
Methyl 4-(2-furoylamino)benzoate
CID 764313
Butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 2269652
4-(Furan-2-amido)benzoic acid
CID 320932
Methyl 4-({[(2-furylmethyl)amino]carbonothioyl}amino)benzoate
CID 726379
(4-[(3-Methylfuran-2-carbonyl)amino]phenyl)acetic acid
CID 774798
Methyl (4-{[(furan-2-ylmethyl)carbamothioyl]amino}phenyl)acetate
CID 942193
N-({[4-(1-piperidinylmethyl)phenyl]amino}carbonothioyl)-2-furamide
CID 953082
4-{2-[(Furan-2-carbonyl)-amino]-3-phenyl-acryloylamino}-benzoic acid
CID 1163051
Methyl 4-({[4-(2-furylcarbonyl)piperazinyl]thioxomethyl}amino)benzoate
CID 1956152

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid (CID 2829932) is 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)NC(NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid?
The InChIKey is PIYZJAXNXSJEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl3N3O4S/c16-15(17,18)13(20-11(22)10-2-1-7-25-10)21-14(26)19-9-5-3-8(4-6-9)12(23)24/h1-7,13H,(H,20,22)(H,23,24)(H2,19,21,26).
What are the key properties of 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid?
4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid has a molecular weight of 436.70 g/mol, XLogP of 3.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2,2-trichloro-1-(furan-2-carbonylamino)ethyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 2829932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).