5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide

C23H24ClN3O2S — CID 17104871

IUPAC5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C)c1
InChIInChI=1S/C23H24ClN3O2S/c1-4-27(5-2)18-9-10-19(15(3)13-18)25-23(30)26-22(28)21-12-11-20(29-21)16-7-6-8-17(24)14-16/h6-14H,4-5H2,1-3H3,(H2,25,26,28,30)
InChIKeyZBLSBNJJWUPINA-UHFFFAOYSA-N
MW441.98 g/mol
LogP5.88
Rot. Bonds6

About 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide

5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (PubChem CID 17104871) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
PubChem CID17104871
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide
SMILESCCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C)c1
InChIInChI=1S/C23H24ClN3O2S/c1-4-27(5-2)18-9-10-19(15(3)13-18)25-23(30)26-22(28)21-12-11-20(29-21)16-7-6-8-17(24)14-16/h6-14H,4-5H2,1-3H3,(H2,25,26,28,30)
InChIKeyZBLSBNJJWUPINA-UHFFFAOYSA-N
XLogP5.88
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.98
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-(3-chlorophenyl)-N-[[2-(4-ethylphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]furan-2-carboxamide
CID 17115239
5-(3-chlorophenyl)-N-(2,4-dimethylphenyl)furan-2-carboxamide
CID 880542
5-(3-chlorophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]furan-2-carboxamide
CID 4635786
5-(3-chlorophenyl)-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3915278
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 4512437
N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
CID 23096267
2-bromo-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]benzamide
CID 22777334
5-(3-chlorophenyl)-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 3306079
N-[2-(3-chlorophenyl)ethyl]-N'-[4-(diethylamino)-2-methylphenyl]oxamide
CID 108986593
N-[(5-chloro-2-methoxyphenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3511927
N-[[4-[(2-chlorobenzoyl)amino]-3-methoxyphenyl]carbamothioyl]-5-(3-chlorophenyl)furan-2-carboxamide
CID 17317117
N'-(4-chloro-2-methylphenyl)-N-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108955230

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The IUPAC name of 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide (CID 17104871) is 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c(C)c1.
What is the InChIKey of 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
The InChIKey is ZBLSBNJJWUPINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-4-27(5-2)18-9-10-19(15(3)13-18)25-23(30)26-22(28)21-12-11-20(29-21)16-7-6-8-17(24)14-16/h6-14H,4-5H2,1-3H3,(H2,25,26,28,30).
What are the key properties of 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide?
5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-N-[[4-(diethylamino)-2-methylphenyl]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17104871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).