2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid

C19H20N2O3S — CID 28686958

IUPAC2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C19H20N2O3S/c1-12(2)14-5-7-15(8-6-14)18(24)21-19(25)20-16-9-3-13(4-10-16)11-17(22)23/h3-10,12H,11H2,1-2H3,(H,22,23)(H2,20,21,24,25)
InChIKeyBZJDVPINCHOPRB-UHFFFAOYSA-N
MW356.45 g/mol
LogP3.56
Rot. Bonds5

About 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid

2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid (PubChem CID 28686958) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
PubChem CID28686958
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
SMILESCC(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C19H20N2O3S/c1-12(2)14-5-7-15(8-6-14)18(24)21-19(25)20-16-9-3-13(4-10-16)11-17(22)23/h3-10,12H,11H2,1-2H3,(H,22,23)(H2,20,21,24,25)
InChIKeyBZJDVPINCHOPRB-UHFFFAOYSA-N
XLogP3.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-acetamidophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 17177592
N-[(4-aminophenyl)carbamothioyl]-4-propan-2-ylbenzamide;hydrochloride
CID 88531052
N-[[4-(diethylamino)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 1016533
2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
CID 28687471
N-[[4-(butylcarbamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17195442
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177779
3,5-dimethyl-N-[(4-propan-2-ylphenyl)carbamothioyl]benzamide
CID 918770
N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17177606
2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28687153
3-[4-[(4-propan-2-ylphenyl)carbamoyl]phenyl]propanoic acid
CID 28760251
N-[(3-chlorophenyl)carbamothioyl]-4-propan-2-ylbenzamide
CID 883458

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid (CID 28686958) is 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid is CC(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid?
The InChIKey is BZJDVPINCHOPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12(2)14-5-7-15(8-6-14)18(24)21-19(25)20-16-9-3-13(4-10-16)11-17(22)23/h3-10,12H,11H2,1-2H3,(H,22,23)(H2,20,21,24,25).
What are the key properties of 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid?
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid has a molecular weight of 356.45 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid is sourced from PubChem (CID 28686958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).