3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid

C21H18N2O4S — CID 5021746

IUPAC3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C(=O)O)c3)o2)cc1C
InChIInChI=1S/C21H18N2O4S/c1-12-6-7-14(10-13(12)2)17-8-9-18(27-17)19(24)23-21(28)22-16-5-3-4-15(11-16)20(25)26/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,28)
InChIKeyVJZNXBAPAMOXHD-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.39
Rot. Bonds4

About 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid

3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid (PubChem CID 5021746) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
PubChem CID5021746
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
SMILESCc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C(=O)O)c3)o2)cc1C
InChIInChI=1S/C21H18N2O4S/c1-12-6-7-14(10-13(12)2)17-8-9-18(27-17)19(24)23-21(28)22-16-5-3-4-15(11-16)20(25)26/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,28)
InChIKeyVJZNXBAPAMOXHD-UHFFFAOYSA-N
XLogP4.39
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.39
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-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]amino]benzoic acid
CID 28670400
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4211759
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 3371575
N-[(2-cyanophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3938599
5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 3942055
N-[(3-acetylphenyl)carbamothioyl]-5-(3-nitrophenyl)furan-2-carboxamide
CID 3540948
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
5-(3,4-dimethylphenyl)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]furan-2-carboxamide
CID 3668671

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid (CID 5021746) is 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid is Cc1ccc(-c2ccc(C(=O)NC(=S)Nc3cccc(C(=O)O)c3)o2)cc1C.
What is the InChIKey of 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
The InChIKey is VJZNXBAPAMOXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-12-6-7-14(10-13(12)2)17-8-9-18(27-17)19(24)23-21(28)22-16-5-3-4-15(11-16)20(25)26/h3-11H,1-2H3,(H,25,26)(H2,22,23,24,28).
What are the key properties of 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid?
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 5021746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).