3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide

C19H13Cl3N2O3S — CID 28687341

IUPAC3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl3N2O3S/c20-13-4-2-11(7-15(13)22)18(26)24-19(28)23-16-8-10(1-5-14(16)21)17-6-3-12(9-25)27-17/h1-8,25H,9H2,(H2,23,24,26,28)
InChIKeyZAZDDLPHFNSXRN-UHFFFAOYSA-N
MW455.75 g/mol
LogP5.53
Rot. Bonds4

About 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide

3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide (PubChem CID 28687341) has the molecular formula C19H13Cl3N2O3S and a molecular weight of 455.75 g/mol. Its IUPAC name is 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
PubChem CID28687341
Molecular FormulaC19H13Cl3N2O3S
Molecular Weight455.75 g/mol
Exact Mass453.97
IUPAC Name3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(-c2ccc(CO)o2)ccc1Cl)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H13Cl3N2O3S/c20-13-4-2-11(7-15(13)22)18(26)24-19(28)23-16-8-10(1-5-14(16)21)17-6-3-12(9-25)27-17/h1-8,25H,9H2,(H2,23,24,26,28)
InChIKeyZAZDDLPHFNSXRN-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'}

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Related Compounds

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]-3,5-dimethoxybenzamide
CID 28688537
2,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 28687317
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
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]-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
N-[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]-4-phenylbenzamide
CID 28668422
5-bromo-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-2-methoxy-3-methylbenzamide
CID 28688459
N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]benzamide
CID 28686841
2-chloro-N-[[5-[5-(hydroxymethyl)furan-2-yl]-2-methylphenyl]carbamothioyl]-5-iodobenzamide
CID 43866285

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide (CID 28687341) is 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-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)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is ZAZDDLPHFNSXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3N2O3S/c20-13-4-2-11(7-15(13)22)18(26)24-19(28)23-16-8-10(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 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide?
3,4-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 3,4-dichloro-N-[[2-chloro-5-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 28687341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).