4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid

C22H22FN3O2S2 — CID 56929714

IUPAC4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ncc(-c2ccc(NC(=S)Nc3ccccc3F)cc2)s1)C(=O)O
InChIInChI=1S/C22H22FN3O2S2/c1-22(2,20(27)28)12-11-19-24-13-18(30-19)14-7-9-15(10-8-14)25-21(29)26-17-6-4-3-5-16(17)23/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeyLFUKRTXCPHOKPM-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.80
Rot. Bonds7

About 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid

4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid (PubChem CID 56929714) has the molecular formula C22H22FN3O2S2 and a molecular weight of 443.57 g/mol. Its IUPAC name is 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
PubChem CID56929714
Molecular FormulaC22H22FN3O2S2
Molecular Weight443.57 g/mol
Exact Mass443.11
IUPAC Name4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1ncc(-c2ccc(NC(=S)Nc3ccccc3F)cc2)s1)C(=O)O
InChIInChI=1S/C22H22FN3O2S2/c1-22(2,20(27)28)12-11-19-24-13-18(30-19)14-7-9-15(10-8-14)25-21(29)26-17-6-4-3-5-16(17)23/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H2,25,26,29)
InChIKeyLFUKRTXCPHOKPM-UHFFFAOYSA-N
XLogP5.80
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 4-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoate
CID 141330789
1-(2-fluorophenyl)-3-[4-[2-[2-(trifluoromethylsulfonylamino)ethyl]-1,3-thiazol-5-yl]phenyl]thiourea
CID 56929615
1-[4-[2-[[fluoro(methylsulfonyl)amino]methyl]-1,3-thiazol-5-yl]phenyl]-3-phenylurea
CID 87074695
N-(4-tert-butylphenyl)-N'-(2-fluorophenyl)propanediamide
CID 108954690
ethyl 2-[(2-fluorophenyl)carbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 8730858
1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 53364886
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
CID 4662222
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
1-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
4-tert-butyl-N-[(2-fluorophenyl)carbamothioyl]benzamide
CID 880254

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid (CID 56929714) is 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid is CC(C)(CCc1ncc(-c2ccc(NC(=S)Nc3ccccc3F)cc2)s1)C(=O)O.
What is the InChIKey of 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
The InChIKey is LFUKRTXCPHOKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S2/c1-22(2,20(27)28)12-11-19-24-13-18(30-19)14-7-9-15(10-8-14)25-21(29)26-17-6-4-3-5-16(17)23/h3-10,13H,11-12H2,1-2H3,(H,27,28)(H2,25,26,29).
What are the key properties of 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid?
4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid has a molecular weight of 443.57 g/mol, XLogP of 5.80, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(2-fluorophenyl)carbamothioylamino]phenyl]-1,3-thiazol-2-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 56929714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).