2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid

C19H22N2O2S — CID 19649094

IUPAC2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
SMILESCCCCc1ccc(NC(=S)Nc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-2-3-4-14-5-9-16(10-6-14)20-19(24)21-17-11-7-15(8-12-17)13-18(22)23/h5-12H,2-4,13H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyMWTRSRHXJLKPMK-UHFFFAOYSA-N
MW342.46 g/mol
LogP4.47
Rot. Bonds7

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

2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid (PubChem CID 19649094) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
PubChem CID19649094
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
SMILESCCCCc1ccc(NC(=S)Nc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C19H22N2O2S/c1-2-3-4-14-5-9-16(10-6-14)20-19(24)21-17-11-7-15(8-12-17)13-18(22)23/h5-12H,2-4,13H2,1H3,(H,22,23)(H2,20,21,24)
InChIKeyMWTRSRHXJLKPMK-UHFFFAOYSA-N
XLogP4.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butylphenyl)carbamothioyl]propanamide
CID 4281226
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
2-[4-(tert-butylcarbamothioylamino)phenyl]acetic acid
CID 124749051
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
2-[4-[(3-methylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649080
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
2-[2-(4-butylanilino)phenyl]acetic acid
CID 18546340
methyl 3-[(4-butylphenyl)carbamothioylamino]thiophene-2-carboxylate
CID 17298675
1-(4-butylphenyl)-3-[(4-chlorobenzoyl)amino]thiourea
CID 4873620
N-(4-butylphenyl)-2,2-dimethylpropanamide
CID 4601922
2-[4-[3-(4-ethylphenyl)propanoylamino]phenyl]acetic acid
CID 45346474

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid (CID 19649094) is 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid is CCCCc1ccc(NC(=S)Nc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid?
The InChIKey is MWTRSRHXJLKPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-2-3-4-14-5-9-16(10-6-14)20-19(24)21-17-11-7-15(8-12-17)13-18(22)23/h5-12H,2-4,13H2,1H3,(H,22,23)(H2,20,21,24).
What are the key properties of 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid?
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid has a molecular weight of 342.46 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid is sourced from PubChem (CID 19649094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).