N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide

C14H10ClFN2O2S — CID 17099498

IUPACN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(F)c1
InChIInChI=1S/C14H10ClFN2O2S/c15-9-4-5-12(19)11(7-9)17-14(21)18-13(20)8-2-1-3-10(16)6-8/h1-7,19H,(H2,17,18,20,21)
InChIKeyDLNDBOVMZQNIEL-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.31
Rot. Bonds2

About N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide

N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide (PubChem CID 17099498) has the molecular formula C14H10ClFN2O2S and a molecular weight of 324.76 g/mol. Its IUPAC name is N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide
PubChem CID17099498
Molecular FormulaC14H10ClFN2O2S
Molecular Weight324.76 g/mol
Exact Mass324.01
IUPAC NameN-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide
SMILESO=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(F)c1
InChIInChI=1S/C14H10ClFN2O2S/c15-9-4-5-12(19)11(7-9)17-14(21)18-13(20)8-2-1-3-10(16)6-8/h1-7,19H,(H2,17,18,20,21)
InChIKeyDLNDBOVMZQNIEL-UHFFFAOYSA-N
XLogP3.31
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.31
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

3-fluoro-N-[(2-hydroxy-5-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17099495
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099861
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
3-chloro-N-[(2-hydroxy-4-methylphenyl)carbamothioyl]benzamide
CID 884998
3,5-dichloro-N-[(2-hydroxyphenyl)carbamothioyl]benzamide
CID 17133732
N-[(6-chloro-2-phenylbenzotriazol-5-yl)carbamothioyl]-3-fluorobenzamide
CID 3782798
N-[(2,4-dichlorophenyl)carbamothioyl]-4-fluorobenzamide
CID 823889
N-[(2-bromo-5-chloro-3-fluorophenyl)carbamothioyl]benzamide
CID 166065762
2-[(3-fluorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 5179920
3-fluoro-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 4647697

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide (CID 17099498) is N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide is O=C(NC(=S)Nc1cc(Cl)ccc1O)c1cccc(F)c1.
What is the InChIKey of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide?
The InChIKey is DLNDBOVMZQNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S/c15-9-4-5-12(19)11(7-9)17-14(21)18-13(20)8-2-1-3-10(16)6-8/h1-7,19H,(H2,17,18,20,21).
What are the key properties of N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide?
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide has a molecular weight of 324.76 g/mol, XLogP of 3.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 17099498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).