N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

C22H19Cl2N3O3S — CID 4512437

IUPACN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C22H19Cl2N3O3S/c1-2-4-20(28)25-15-7-8-16(24)17(12-15)26-22(31)27-21(29)19-10-9-18(30-19)13-5-3-6-14(23)11-13/h3,5-12H,2,4H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyHEWZXNZIFLAWFY-UHFFFAOYSA-N
MW476.39 g/mol
LogP6.12
Rot. Bonds6

About N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide

N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (PubChem CID 4512437) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
PubChem CID4512437
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC NameN-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
SMILESCCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1
InChIInChI=1S/C22H19Cl2N3O3S/c1-2-4-20(28)25-15-7-8-16(24)17(12-15)26-22(31)27-21(29)19-10-9-18(30-19)13-5-3-6-14(23)11-13/h3,5-12H,2,4H2,1H3,(H,25,28)(H2,26,27,29,31)
InChIKeyHEWZXNZIFLAWFY-UHFFFAOYSA-N
XLogP6.12
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 56.12
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

5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 4635786
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137
5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
CID 17104871
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17114836
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-3,4,5-triethoxybenzamide
CID 17115688
5-(2,5-dichlorophenyl)-N-[3-(pentanoylamino)phenyl]furan-2-carboxamide
CID 2002810
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]cyclopropanecarboxamide
CID 17174622
N-[4-(butanoylamino)phenyl]-5-(4-chlorophenyl)furan-2-carboxamide
CID 5343907
5-(2,3-dichlorophenyl)-N-[(2,5-dichlorophenyl)carbamothioyl]furan-2-carboxamide
CID 2065633

Frequently Asked Questions

What is the IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The IUPAC name of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide (CID 4512437) is N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide.
What is the SMILES notation for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The canonical SMILES for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1.
What is the InChIKey of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
The InChIKey is HEWZXNZIFLAWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c1-2-4-20(28)25-15-7-8-16(24)17(12-15)26-22(31)27-21(29)19-10-9-18(30-19)13-5-3-6-14(23)11-13/h3,5-12H,2,4H2,1H3,(H,25,28)(H2,26,27,29,31).
What are the key properties of N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide?
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide has a molecular weight of 476.39 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 4512437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).