N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide

C20H16ClN3O3S — CID 5230073

IUPACN-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H16ClN3O3S/c1-12(25)22-20(28)24-16-8-6-15(7-9-16)23-19(26)18-11-10-17(27-18)13-2-4-14(21)5-3-13/h2-11H,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyBAOWHBLTBUGCGD-UHFFFAOYSA-N
MW413.89 g/mol
LogP4.69
Rot. Bonds4

About N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide

N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide (PubChem CID 5230073) has the molecular formula C20H16ClN3O3S and a molecular weight of 413.89 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
PubChem CID5230073
Molecular FormulaC20H16ClN3O3S
Molecular Weight413.89 g/mol
Exact Mass413.06
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C20H16ClN3O3S/c1-12(25)22-20(28)24-16-8-6-15(7-9-16)23-19(26)18-11-10-17(27-18)13-2-4-14(21)5-3-13/h2-11H,1H3,(H,23,26)(H2,22,24,25,28)
InChIKeyBAOWHBLTBUGCGD-UHFFFAOYSA-N
XLogP4.69
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 54.69
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,5-bis(4-chlorophenyl)furan-2-carboxamide
CID 781867
N-(4-chlorophenyl)-5-(4-fluorophenyl)furan-2-carboxamide
CID 18871483
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
5-(4-chlorophenyl)-N-[[4-(pyridin-4-ylmethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3801303
N-[4-(butanoylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5343907
N-(4-chlorophenyl)-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4031207
5-(4-chlorophenyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 1490282
5-(4-chlorophenyl)-N-(3,4-difluorophenyl)furan-2-carboxamide
CID 18208546
5-(4-chlorophenyl)-N-(9H-fluoren-2-ylcarbamothioyl)furan-2-carboxamide
CID 3831925
5-(4-chlorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)furan-2-carboxamide
CID 1227268
propyl 4-[[5-(4-chlorophenyl)furan-2-carbonyl]amino]benzoate
CID 23938061

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide (CID 5230073) is N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide?
The InChIKey is BAOWHBLTBUGCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3S/c1-12(25)22-20(28)24-16-8-6-15(7-9-16)23-19(26)18-11-10-17(27-18)13-2-4-14(21)5-3-13/h2-11H,1H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide?
N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide has a molecular weight of 413.89 g/mol, XLogP of 4.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 5230073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).