N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

C21H16Cl3N3O3S — CID 17115679

IUPACN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1
InChIInChI=1S/C21H16Cl3N3O3S/c1-2-19(28)25-12-4-6-15(24)16(10-12)26-21(31)27-20(29)18-8-7-17(30-18)13-9-11(22)3-5-14(13)23/h3-10H,2H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyXOPFUZIMPCVPNX-UHFFFAOYSA-N
MW496.80 g/mol
LogP6.38
Rot. Bonds5

About N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide

N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (PubChem CID 17115679) has the molecular formula C21H16Cl3N3O3S and a molecular weight of 496.80 g/mol. Its IUPAC name is N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
PubChem CID17115679
Molecular FormulaC21H16Cl3N3O3S
Molecular Weight496.80 g/mol
Exact Mass495.00
IUPAC NameN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1
InChIInChI=1S/C21H16Cl3N3O3S/c1-2-19(28)25-12-4-6-15(24)16(10-12)26-21(31)27-20(29)18-8-7-17(30-18)13-9-11(22)3-5-14(13)23/h3-10H,2H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyXOPFUZIMPCVPNX-UHFFFAOYSA-N
XLogP6.38
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.80
LogP ≤ 56.38
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-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 4512437
(E)-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-3-[5-(2,4-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17317204
3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17109734
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633
5-(2,5-dichlorophenyl)-N-[3-(pentanoylamino)phenyl]furan-2-carboxamide
CID 2002810
5-(2,4-dichlorophenyl)-N-[(3,5-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 22777171
2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
CID 17317202
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 978365
N-[2-chloro-5-(propanoylamino)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22776195
N-[[3-[(4-tert-butylbenzoyl)amino]phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 21170409
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17317119
5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 4635786

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide (CID 17115679) is N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)c1.
What is the InChIKey of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
The InChIKey is XOPFUZIMPCVPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl3N3O3S/c1-2-19(28)25-12-4-6-15(24)16(10-12)26-21(31)27-20(29)18-8-7-17(30-18)13-9-11(22)3-5-14(13)23/h3-10H,2H2,1H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide?
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide has a molecular weight of 496.80 g/mol, XLogP of 6.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 17115679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).