3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide

C17H17FN2O2S — CID 17099495

IUPAC3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C17H17FN2O2S/c1-10(2)11-6-7-15(21)14(9-11)19-17(23)20-16(22)12-4-3-5-13(18)8-12/h3-10,21H,1-2H3,(H2,19,20,22,23)
InChIKeySDLOPXVERORUEK-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.78
Rot. Bonds3

About 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide

3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide (PubChem CID 17099495) has the molecular formula C17H17FN2O2S and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide
PubChem CID17099495
Molecular FormulaC17H17FN2O2S
Molecular Weight332.40 g/mol
Exact Mass332.10
IUPAC Name3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide
SMILESCC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C17H17FN2O2S/c1-10(2)11-6-7-15(21)14(9-11)19-17(23)20-16(22)12-4-3-5-13(18)8-12/h3-10,21H,1-2H3,(H2,19,20,22,23)
InChIKeySDLOPXVERORUEK-UHFFFAOYSA-N
XLogP3.78
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099498
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 2954096
N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 17099665
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
3-fluoro-N-(2-hydroxyphenyl)benzamide
CID 45029698
N-[(4-fluoro-2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 89373096
3-N-(5-fluoro-2-hydroxyphenyl)-1-N-methylbenzene-1,3-dicarboxamide
CID 71863070
2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5179920
N-[(2-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 17099525
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
3-bromo-N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]benzamide
CID 2205920
N-[(5-ethyl-2-hydroxyphenyl)carbamothioyl]-3-methylbenzamide
CID 884883

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide (CID 17099495) is 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide is CC(C)c1ccc(O)c(NC(=S)NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide?
The InChIKey is SDLOPXVERORUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S/c1-10(2)11-6-7-15(21)14(9-11)19-17(23)20-16(22)12-4-3-5-13(18)8-12/h3-10,21H,1-2H3,(H2,19,20,22,23).
What are the key properties of 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide?
3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide has a molecular weight of 332.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 17099495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).