4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide

C24H24N2O3S — CID 58119290

IUPAC4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-24(2,3)18-10-8-17(9-11-18)22(28)26-23(30)25-19-12-6-16(7-13-19)15-20(27)21-5-4-14-29-21/h4-14H,15H2,1-3H3,(H2,25,26,28,30)
InChIKeyYSNKCRDRQGRDKC-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.13
Rot. Bonds5

About 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide (PubChem CID 58119290) has the molecular formula C24H24N2O3S and a molecular weight of 420.53 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide
PubChem CID58119290
Molecular FormulaC24H24N2O3S
Molecular Weight420.53 g/mol
Exact Mass420.15
IUPAC Name4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C24H24N2O3S/c1-24(2,3)18-10-8-17(9-11-18)22(28)26-23(30)25-19-12-6-16(7-13-19)15-20(27)21-5-4-14-29-21/h4-14H,15H2,1-3H3,(H2,25,26,28,30)
InChIKeyYSNKCRDRQGRDKC-UHFFFAOYSA-N
XLogP5.13
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
4-tert-butyl-N-[[4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 1397200
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 6945375
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
N-[[3-(aminomethyl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 70694456
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3960819
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide (CID 58119290) is 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)c3ccco3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide?
The InChIKey is YSNKCRDRQGRDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3S/c1-24(2,3)18-10-8-17(9-11-18)22(28)26-23(30)25-19-12-6-16(7-13-19)15-20(27)21-5-4-14-29-21/h4-14H,15H2,1-3H3,(H2,25,26,28,30).
What are the key properties of 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide has a molecular weight of 420.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 58119290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).