N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide

C14H11FN2O3S — CID 114343600

IUPACN-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
SMILESNC(=S)c1c(F)cccc1NC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H11FN2O3S/c15-8-4-2-5-9(11(8)13(16)21)17-14(20)7-3-1-6-10(18)12(7)19/h1-6,18-19H,(H2,16,21)(H,17,20)
InChIKeyKMUBOFKALFFBGF-UHFFFAOYSA-N
MW306.32 g/mol
LogP2.12
Rot. Bonds3

About N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide

N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide (PubChem CID 114343600) has the molecular formula C14H11FN2O3S and a molecular weight of 306.32 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
PubChem CID114343600
Molecular FormulaC14H11FN2O3S
Molecular Weight306.32 g/mol
Exact Mass306.05
IUPAC NameN-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide
SMILESNC(=S)c1c(F)cccc1NC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H11FN2O3S/c15-8-4-2-5-9(11(8)13(16)21)17-14(20)7-3-1-6-10(18)12(7)19/h1-6,18-19H,(H2,16,21)(H,17,20)
InChIKeyKMUBOFKALFFBGF-UHFFFAOYSA-N
XLogP2.12
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-carbamothioyl-3-fluorophenyl)-2,5-dihydroxybenzamide
CID 107722046
N-(2,3-difluorophenyl)-2,3-dihydroxybenzamide
CID 114344008
N-(2-carbamothioyl-3-fluorophenyl)-3-chloro-2-methylbenzamide
CID 107096806
2-bromo-N-(2-carbamothioyl-3-fluorophenyl)-4-fluorobenzamide
CID 43580960
N-(2-carbamothioyl-3-fluorophenyl)-5-fluoro-2-methylbenzamide
CID 63048603
N-(2-carbamothioyl-3-fluorophenyl)-3-methylbenzamide
CID 43580937
N-(2-carbamothioylphenyl)-2-hydroxybenzamide
CID 24692803
N-(2-carbamothioyl-3-fluorophenyl)-5-ethylfuran-2-carboxamide
CID 79094126
N-(5-bromo-2-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343963
N-(4-amino-2-fluorophenyl)-2,3-dihydroxybenzamide
CID 114343189
N-(2-carbamothioyl-3-fluorophenyl)cyclopropanecarboxamide
CID 43580877
N-(2-carbamothioyl-3-fluorophenyl)-3-chlorothiophene-2-carboxamide
CID 80645059

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide?
The IUPAC name of N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide (CID 114343600) is N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide.
What is the SMILES notation for N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide?
The canonical SMILES for N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide is NC(=S)c1c(F)cccc1NC(=O)c1cccc(O)c1O.
What is the InChIKey of N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide?
The InChIKey is KMUBOFKALFFBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O3S/c15-8-4-2-5-9(11(8)13(16)21)17-14(20)7-3-1-6-10(18)12(7)19/h1-6,18-19H,(H2,16,21)(H,17,20).
What are the key properties of N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide?
N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide has a molecular weight of 306.32 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-3-fluorophenyl)-2,3-dihydroxybenzamide is sourced from PubChem (CID 114343600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).