N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide

C20H15ClFN3O2S — CID 10295358

IUPACN-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(Cl)ccc2O)cc1)c1ccccc1F
InChIInChI=1S/C20H15ClFN3O2S/c21-12-5-10-18(26)17(11-12)25-20(28)24-14-8-6-13(7-9-14)23-19(27)15-3-1-2-4-16(15)22/h1-11,26H,(H,23,27)(H2,24,25,28)
InChIKeyGXXXPEKVXGHZLD-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.25
Rot. Bonds4

About N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide

N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide (PubChem CID 10295358) has the molecular formula C20H15ClFN3O2S and a molecular weight of 415.88 g/mol. Its IUPAC name is N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
PubChem CID10295358
Molecular FormulaC20H15ClFN3O2S
Molecular Weight415.88 g/mol
Exact Mass415.06
IUPAC NameN-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
SMILESO=C(Nc1ccc(NC(=S)Nc2cc(Cl)ccc2O)cc1)c1ccccc1F
InChIInChI=1S/C20H15ClFN3O2S/c21-12-5-10-18(26)17(11-12)25-20(28)24-14-8-6-13(7-9-14)23-19(27)15-3-1-2-4-16(15)22/h1-11,26H,(H,23,27)(H2,24,25,28)
InChIKeyGXXXPEKVXGHZLD-UHFFFAOYSA-N
XLogP5.25
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.25
H-Bond Donors ≤ 54
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-[4-[(4-tert-butylbenzoyl)carbamothioylamino]-2-hydroxyphenyl]-2-chlorobenzamide
CID 53372563
Urea, 1-benzoyl-3-(o-hydroxyphenyl)-2-thio-
CID 872065
2,4-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884638
2-chloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 884879
3-bromo-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 3967840
Benzamide, N-(5-chloro-2-hydroxyphenyl)-
CID 459332
Benzamide, N-(4-amino-5-chloro-2-hydroxyphenyl)-
CID 78779
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]acetamide
CID 817114
2-chloro-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]benzamide
CID 2905590
Benzamide, 4-fluoro-N-(5-chloro-2-hydroxyphenyl)-
CID 483836
N-(5-chloro-2-hydroxy-phenyl)-3,5-bis(trifluoromethyl)benzamide
CID 71508594
N-(5-chloro-2-hydroxyphenyl)-2-fluorobenzamide
CID 830720

Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide (CID 10295358) is N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide is O=C(Nc1ccc(NC(=S)Nc2cc(Cl)ccc2O)cc1)c1ccccc1F.
What is the InChIKey of N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
The InChIKey is GXXXPEKVXGHZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S/c21-12-5-10-18(26)17(11-12)25-20(28)24-14-8-6-13(7-9-14)23-19(27)15-3-1-2-4-16(15)22/h1-11,26H,(H,23,27)(H2,24,25,28).
What are the key properties of N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide?
N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide has a molecular weight of 415.88 g/mol, XLogP of 5.25, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-chloro-2-hydroxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide is sourced from PubChem (CID 10295358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).