2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide

C19H13Cl3N2O3S — CID 28687317

IUPAC2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O3S/c20-11-2-4-13(15(22)8-11)18(26)24-19(28)23-16-7-10(1-5-14(16)21)17-6-3-12(9-25)27-17/h1-8,25H,9H2,(H2,23,24,26,28)
InChIKeyUIVMTZUETUGTNU-UHFFFAOYSA-N
MW455.75 g/mol
LogP5.53
Rot. Bonds4

About 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide

2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide (PubChem CID 28687317) has the molecular formula C19H13Cl3N2O3S and a molecular weight of 455.75 g/mol. Its IUPAC name is 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
PubChem CID28687317
Molecular FormulaC19H13Cl3N2O3S
Molecular Weight455.75 g/mol
Exact Mass453.97
IUPAC Name2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H13Cl3N2O3S/c20-11-2-4-13(15(22)8-11)18(26)24-19(28)23-16-7-10(1-5-14(16)21)17-6-3-12(9-25)27-17/h1-8,25H,9H2,(H2,23,24,26,28)
InChIKeyUIVMTZUETUGTNU-UHFFFAOYSA-N
XLogP5.53
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.75
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide 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

2,4-dichloro-N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]benzamide
CID 28668130
3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687341
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 28687406
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]furan-2-carboxamide
CID 28687599
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2,2-dimethylpropanamide
CID 28686820
N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 28688537
5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688459
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285
4-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28687208
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 28666384
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 28669941
3,5-dichloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 28688126

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide (CID 28687317) is 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is UIVMTZUETUGTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3S/c20-11-2-4-13(15(22)8-11)18(26)24-19(28)23-16-7-10(1-5-14(16)21)17-6-3-12(9-25)27-17/h1-8,25H,9H2,(H2,23,24,26,28).
What are the key properties of 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 455.75 g/mol, XLogP of 5.53, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28687317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).