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

C19H14N2O4S — CID 91688386

IUPAC5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
SMILESO=C(NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)cc1)c1ccccc1
InChIInChI=1S/C19H14N2O4S/c22-17(13-4-2-1-3-5-13)21-19(26)20-14-8-6-12(7-9-14)15-10-11-16(25-15)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,26)
InChIKeyQMWJAZTWCWMQHL-UHFFFAOYSA-N
MW366.40 g/mol
LogP3.77
Rot. Bonds4

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

5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid (PubChem CID 91688386) has the molecular formula C19H14N2O4S and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
PubChem CID91688386
Molecular FormulaC19H14N2O4S
Molecular Weight366.40 g/mol
Exact Mass366.07
IUPAC Name5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
SMILESO=C(NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)cc1)c1ccccc1
InChIInChI=1S/C19H14N2O4S/c22-17(13-4-2-1-3-5-13)21-19(26)20-14-8-6-12(7-9-14)15-10-11-16(25-15)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,26)
InChIKeyQMWJAZTWCWMQHL-UHFFFAOYSA-N
XLogP3.77
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 53.77
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-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
5-(4-chlorophenyl)-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]furan-2-carboxamide
CID 17115611
5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688353
5-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688533
N-[(4-aminophenyl)carbamothioyl]-4-phenylbenzamide
CID 91673982
5-[4-[[4-(cyclopropanecarbonylamino)benzoyl]amino]phenyl]furan-2-carboxylic acid
CID 69466458
5-[4-[(4-acetamidophenyl)carbamoylamino]phenyl]furan-2-carboxylic acid
CID 68831033
4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3960819
methyl 5-[4-[(4-phenylphenyl)carbamoyl]phenyl]furan-2-carboxylate
CID 175731652
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 5021746
5-[2-bromo-4-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688408

Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid (CID 91688386) is 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid is O=C(NC(=S)Nc1ccc(-c2ccc(C(=O)O)o2)cc1)c1ccccc1.
What is the InChIKey of 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
The InChIKey is QMWJAZTWCWMQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O4S/c22-17(13-4-2-1-3-5-13)21-19(26)20-14-8-6-12(7-9-14)15-10-11-16(25-15)18(23)24/h1-11H,(H,23,24)(H2,20,21,22,26).
What are the key properties of 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid?
5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzoylcarbamothioylamino)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91688386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).