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

C20H16N2O4S — CID 91688353

IUPAC5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C20H16N2O4S/c1-12-6-8-13(9-7-12)18(23)22-20(27)21-15-5-3-2-4-14(15)16-10-11-17(26-16)19(24)25/h2-11H,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyDNCGELRGUSHMBL-UHFFFAOYSA-N
MW380.43 g/mol
LogP4.08
Rot. Bonds4

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

5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (PubChem CID 91688353) has the molecular formula C20H16N2O4S and a molecular weight of 380.43 g/mol. Its IUPAC name is 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
PubChem CID91688353
Molecular FormulaC20H16N2O4S
Molecular Weight380.43 g/mol
Exact Mass380.08
IUPAC Name5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2-c2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C20H16N2O4S/c1-12-6-8-13(9-7-12)18(23)22-20(27)21-15-5-3-2-4-14(15)16-10-11-17(26-16)19(24)25/h2-11H,1H3,(H,24,25)(H2,21,22,23,27)
InChIKeyDNCGELRGUSHMBL-UHFFFAOYSA-N
XLogP4.08
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 54.08
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-(2-acetamidophenyl)furan-2-carboxylic acid
CID 91687919
5-(2-benzamido-4-methylphenyl)furan-2-carboxylic acid
CID 91688574
5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688366
5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687763
5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91688386
N-[[2-(2-methylphenyl)phenyl]carbamothioyl]benzamide
CID 15175518
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
5-[2-(propanoylamino)phenyl]furan-2-carboxylic acid
CID 91687940
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688408

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid (CID 91688353) is 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is Cc1ccc(C(=O)NC(=S)Nc2ccccc2-c2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
The InChIKey is DNCGELRGUSHMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S/c1-12-6-8-13(9-7-12)18(23)22-20(27)21-15-5-3-2-4-14(15)16-10-11-17(26-16)19(24)25/h2-11H,1H3,(H,24,25)(H2,21,22,23,27).
What are the key properties of 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid?
5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid has a molecular weight of 380.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).