4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

C15H11Cl2N3O3S — CID 135532714

IUPAC4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C15H11Cl2N3O3S/c16-10-5-9(13(21)12(17)6-10)7-18-20-15(24)19-11-3-1-8(2-4-11)14(22)23/h1-7,21H,(H,22,23)(H2,19,20,24)/b18-7+
InChIKeyQMGQAJPXSFAAJN-CNHKJKLMSA-N
MW384.24 g/mol
LogP3.72
Rot. Bonds4

About 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid

4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (PubChem CID 135532714) has the molecular formula C15H11Cl2N3O3S and a molecular weight of 384.24 g/mol. Its IUPAC name is 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
PubChem CID135532714
Molecular FormulaC15H11Cl2N3O3S
Molecular Weight384.24 g/mol
Exact Mass382.99
IUPAC Name4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid
SMILESO=C(O)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C15H11Cl2N3O3S/c16-10-5-9(13(21)12(17)6-10)7-18-20-15(24)19-11-3-1-8(2-4-11)14(22)23/h1-7,21H,(H,22,23)(H2,19,20,24)/b18-7+
InChIKeyQMGQAJPXSFAAJN-CNHKJKLMSA-N
XLogP3.72
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.24
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]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

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 135520574
3-({[(E)-[(5-Chloro-2-hydroxyphenyl)methylidene]amino]carbamothioyl}amino)benzoic acid
CID 135494194
N-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 135854178
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 135472951
3,5-Dichlorosalicylaldehyde-n4-phenylthiosemicarbazone
CID 838376
1-[(3,5-Dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 2725140
1-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(2-fluorophenyl)thiourea
CID 135612351
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 136870137
4-[[(E)-(4-chlorophenyl)methyleneamino]carbamothioylamino]benzoic acid
CID 53309646
N-(4-{[2-(3,5-dichloro-2-hydroxybenzylidene)hydrazino]carbonyl}phenyl)propanamide
CID 135418654
1-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-3-phenylthiourea
CID 135452591
4-[[(E)-(2-hydroxyphenyl)methyleneamino]carbamothioylamino]benzoic acid
CID 136033550

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid (CID 135532714) is 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is O=C(O)c1ccc(NC(=S)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is QMGQAJPXSFAAJN-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H11Cl2N3O3S/c16-10-5-9(13(21)12(17)6-10)7-18-20-15(24)19-11-3-1-8(2-4-11)14(22)23/h1-7,21H,(H,22,23)(H2,19,20,24)/b18-7+.
What are the key properties of 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid?
4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 384.24 g/mol, XLogP of 3.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 135532714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).