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

C19H22N2O4S — CID 91687758

IUPAC5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
SMILESCCCCCC(=O)NC(=S)Nc1cc(C)ccc1-c1ccc(C(=O)O)o1
InChIInChI=1S/C19H22N2O4S/c1-3-4-5-6-17(22)21-19(26)20-14-11-12(2)7-8-13(14)15-9-10-16(25-15)18(23)24/h7-11H,3-6H2,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyYNTUSQYVSMGBBZ-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.35
Rot. Bonds7

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

5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid (PubChem CID 91687758) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
PubChem CID91687758
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC Name5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
SMILESCCCCCC(=O)NC(=S)Nc1cc(C)ccc1-c1ccc(C(=O)O)o1
InChIInChI=1S/C19H22N2O4S/c1-3-4-5-6-17(22)21-19(26)20-14-11-12(2)7-8-13(14)15-9-10-16(25-15)18(23)24/h7-11H,3-6H2,1-2H3,(H,23,24)(H2,20,21,22,26)
InChIKeyYNTUSQYVSMGBBZ-UHFFFAOYSA-N
XLogP4.35
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[4-(hexanoylcarbamothioylamino)-2-methylphenyl]furan-2-carboxylic acid
CID 91687880
5-[2-(2,2-dimethylpropanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid
CID 91687763
5-[2-bromo-4-(pentanoylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91687877
5-(2-acetamido-4-methylphenyl)furan-2-carboxylic acid
CID 21105518
5-[4-methoxy-2-(pentanoylamino)phenyl]furan-2-carboxylic acid
CID 91687935
N-[(2,4-dimethylphenyl)carbamothioyl]heptanamide
CID 54789192
N-[(2-bromo-4-methylphenyl)carbamothioyl]hexanamide
CID 54784813
5-(2-benzamido-4-methylphenyl)furan-2-carboxylic acid
CID 91688574
5-chloro-2-(hexanoylcarbamothioylamino)benzoic acid
CID 3474363
5-[4-chloro-2-[(4-ethylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688366
3-(hexanoylcarbamothioylamino)-2-methylbenzoic acid
CID 4507253
5-[2-[(4-methylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688353

Frequently Asked Questions

What is the IUPAC name of 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid (CID 91687758) is 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid is CCCCCC(=O)NC(=S)Nc1cc(C)ccc1-c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid?
The InChIKey is YNTUSQYVSMGBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-4-5-6-17(22)21-19(26)20-14-11-12(2)7-8-13(14)15-9-10-16(25-15)18(23)24/h7-11H,3-6H2,1-2H3,(H,23,24)(H2,20,21,22,26).
What are the key properties of 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid?
5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid has a molecular weight of 374.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(hexanoylcarbamothioylamino)-4-methylphenyl]furan-2-carboxylic acid is sourced from PubChem (CID 91687758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).