N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide

C14H12FNO2S — CID 135411224

IUPACN-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESCc1ccc(F)cc1NC(=S)c1ccc(O)cc1O
InChIInChI=1S/C14H12FNO2S/c1-8-2-3-9(15)6-12(8)16-14(19)11-5-4-10(17)7-13(11)18/h2-7,17-18H,1H3,(H,16,19)
InChIKeyAASBGQUZZQOAOV-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.33
Rot. Bonds2

About N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide

N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide (PubChem CID 135411224) has the molecular formula C14H12FNO2S and a molecular weight of 277.32 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide
PubChem CID135411224
Molecular FormulaC14H12FNO2S
Molecular Weight277.32 g/mol
Exact Mass277.06
IUPAC NameN-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESCc1ccc(F)cc1NC(=S)c1ccc(O)cc1O
InChIInChI=1S/C14H12FNO2S/c1-8-2-3-9(15)6-12(8)16-14(19)11-5-4-10(17)7-13(11)18/h2-7,17-18H,1H3,(H,16,19)
InChIKeyAASBGQUZZQOAOV-UHFFFAOYSA-N
XLogP3.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide (CID 135411224) is N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide is Cc1ccc(F)cc1NC(=S)c1ccc(O)cc1O.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide?
The InChIKey is AASBGQUZZQOAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO2S/c1-8-2-3-9(15)6-12(8)16-14(19)11-5-4-10(17)7-13(11)18/h2-7,17-18H,1H3,(H,16,19).
What are the key properties of N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide?
N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide has a molecular weight of 277.32 g/mol, XLogP of 3.33, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-2,4-dihydroxybenzenecarbothioamide is sourced from PubChem (CID 135411224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).