5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid

C23H22N2O4S — CID 91688383

IUPAC5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-23(2,3)16-8-4-15(5-9-16)20(26)25-22(30)24-17-10-6-14(7-11-17)18-12-13-19(29-18)21(27)28/h4-13H,1-3H3,(H,27,28)(H2,24,25,26,30)
InChIKeyCKOOSKXRBZKOEA-UHFFFAOYSA-N
MW422.51 g/mol
LogP5.07
Rot. Bonds4

About 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid

5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (PubChem CID 91688383) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
PubChem CID91688383
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Name5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)cc1
InChIInChI=1S/C23H22N2O4S/c1-23(2,3)16-8-4-15(5-9-16)20(26)25-22(30)24-17-10-6-14(7-11-17)18-12-13-19(29-18)21(27)28/h4-13H,1-3H3,(H,27,28)(H2,24,25,26,30)
InChIKeyCKOOSKXRBZKOEA-UHFFFAOYSA-N
XLogP5.07
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.51
LogP ≤ 55.07
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-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91688386
4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3960819
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688533
4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide
CID 58119290
4-tert-butyl-N-[4-[[(E)-3-(5-phenylfuran-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17274324
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
5-[3-[(4-tert-butylbenzoyl)amino]-4-chlorophenyl]furan-2-carboxylic acid
CID 91688516
3-[(4-tert-butylbenzoyl)carbamothioylamino]benzoic acid
CID 1327126

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (CID 91688383) is 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(-c3ccc(C(=O)O)o3)cc2)cc1.
What is the InChIKey of 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The InChIKey is CKOOSKXRBZKOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-23(2,3)16-8-4-15(5-9-16)20(26)25-22(30)24-17-10-6-14(7-11-17)18-12-13-19(29-18)21(27)28/h4-13H,1-3H3,(H,27,28)(H2,24,25,26,30).
What are the key properties of 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid has a molecular weight of 422.51 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).