5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid

C18H20N2O4S — CID 91687763

IUPAC5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)C(C)(C)C)c1
InChIInChI=1S/C18H20N2O4S/c1-10-5-6-11(13-7-8-14(24-13)15(21)22)12(9-10)19-17(25)20-16(23)18(2,3)4/h5-9H,1-4H3,(H,21,22)(H2,19,20,23,25)
InChIKeyNBSOTEKLKSXYQQ-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.81
Rot. Bonds3

About 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid

5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid (PubChem CID 91687763) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
PubChem CID91687763
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC Name5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
SMILESCc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)C(C)(C)C)c1
InChIInChI=1S/C18H20N2O4S/c1-10-5-6-11(13-7-8-14(24-13)15(21)22)12(9-10)19-17(25)20-16(23)18(2,3)4/h5-9H,1-4H3,(H,21,22)(H2,19,20,23,25)
InChIKeyNBSOTEKLKSXYQQ-UHFFFAOYSA-N
XLogP3.81
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.81
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-acetamido-4-methylphenyl)furan-2-carboxylic acid
CID 21105518
5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687758
5-(2-benzamido-4-methylphenyl)furan-2-carboxylic acid
CID 91688574
5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688353
5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688366
5-[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687982
5-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]furan-2-carboxylic acid
CID 91688170
5-[4-bromo-2-[(3-methylbenzoyl)amino]phenyl]furan-2-carboxylic acid
CID 91688589
5-(2-acetamidophenyl)furan-2-carboxylic acid
CID 91687919
N-[(4-methyl-2-nitrophenyl)carbamothioyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 22778434
5-[4-methoxy-2-(pentanoylamino)phenyl]furan-2-carboxylic acid
CID 91687935
5-[2-(propanoylamino)phenyl]furan-2-carboxylic acid
CID 91687940

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid (CID 91687763) is 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid is Cc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)C(C)(C)C)c1.
What is the InChIKey of 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid?
The InChIKey is NBSOTEKLKSXYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-10-5-6-11(13-7-8-14(24-13)15(21)22)12(9-10)19-17(25)20-16(23)18(2,3)4/h5-9H,1-4H3,(H,21,22)(H2,19,20,23,25).
What are the key properties of 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid?
5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid has a molecular weight of 360.44 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91687763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).