N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide

C13H10FNO2S — CID 135536666

IUPACN-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C13H10FNO2S/c14-8-1-3-9(4-2-8)15-13(18)11-6-5-10(16)7-12(11)17/h1-7,16-17H,(H,15,18)
InChIKeyCUPKSSIVCWUJRO-UHFFFAOYSA-N
MW263.29 g/mol
LogP3.02
Rot. Bonds2

About N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide

N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide (PubChem CID 135536666) has the molecular formula C13H10FNO2S and a molecular weight of 263.29 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide
PubChem CID135536666
Molecular FormulaC13H10FNO2S
Molecular Weight263.29 g/mol
Exact Mass263.04
IUPAC NameN-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2ccc(F)cc2)c(O)c1
InChIInChI=1S/C13H10FNO2S/c14-8-1-3-9(4-2-8)15-13(18)11-6-5-10(16)7-12(11)17/h1-7,16-17H,(H,15,18)
InChIKeyCUPKSSIVCWUJRO-UHFFFAOYSA-N
XLogP3.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The IUPAC name of N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide (CID 135536666) is N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide is Oc1ccc(C(=S)Nc2ccc(F)cc2)c(O)c1.
What is the InChIKey of N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide?
The InChIKey is CUPKSSIVCWUJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FNO2S/c14-8-1-3-9(4-2-8)15-13(18)11-6-5-10(16)7-12(11)17/h1-7,16-17H,(H,15,18).
What are the key properties of N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide?
N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide has a molecular weight of 263.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2,4-dihydroxybenzenecarbothioamide is sourced from PubChem (CID 135536666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).