2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid

C16H13FN2O3S — CID 28687153

IUPAC2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H13FN2O3S/c17-12-3-1-2-11(9-12)15(22)19-16(23)18-13-6-4-10(5-7-13)8-14(20)21/h1-7,9H,8H2,(H,20,21)(H2,18,19,22,23)
InChIKeyZIOKNYUICAVTHL-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.58
Rot. Bonds4

About 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid

2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid (PubChem CID 28687153) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid
PubChem CID28687153
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC Name2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C16H13FN2O3S/c17-12-3-1-2-11(9-12)15(22)19-16(23)18-13-6-4-10(5-7-13)8-14(20)21/h1-7,9H,8H2,(H,20,21)(H2,18,19,22,23)
InChIKeyZIOKNYUICAVTHL-UHFFFAOYSA-N
XLogP2.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.58
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

2-[4-[(3-fluorobenzoyl)amino]phenyl]acetic acid
CID 16792926
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
N-[(4-butylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2279604
2-[4-(naphthalene-2-carbonylcarbamothioylamino)phenyl]acetic acid
CID 28687471
N-[[4-(diethylamino)phenyl]carbamothioyl]-3-fluorobenzamide
CID 881518
N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 881380
3-(benzoylcarbamothioylamino)-N-(4-fluorophenyl)benzamide
CID 26159726
2-[4-[(4-propan-2-ylbenzoyl)carbamothioylamino]phenyl]acetic acid
CID 28686958
2-[4-(3-fluorobenzoyl)phenyl]acetic acid
CID 82120891
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3274065
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099498

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid (CID 28687153) is 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid is O=C(O)Cc1ccc(NC(=S)NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid?
The InChIKey is ZIOKNYUICAVTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-12-3-1-2-11(9-12)15(22)19-16(23)18-13-6-4-10(5-7-13)8-14(20)21/h1-7,9H,8H2,(H,20,21)(H2,18,19,22,23).
What are the key properties of 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid?
2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-fluorobenzoyl)carbamothioylamino]phenyl]acetic acid is sourced from PubChem (CID 28687153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).