2,4-dihydroxy-N-phenylbenzenecarbothioamide

C13H11NO2S — CID 135453864

IUPAC2,4-dihydroxy-N-phenylbenzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2ccccc2)c(O)c1
InChIInChI=1S/C13H11NO2S/c15-10-6-7-11(12(16)8-10)13(17)14-9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17)
InChIKeyKPRQDELTVBEFIG-UHFFFAOYSA-N
MW245.30 g/mol
LogP2.89
Rot. Bonds2

About 2,4-dihydroxy-N-phenylbenzenecarbothioamide

2,4-dihydroxy-N-phenylbenzenecarbothioamide (PubChem CID 135453864) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2,4-dihydroxy-N-phenylbenzenecarbothioamide.

Molecular Properties

Compound Name2,4-dihydroxy-N-phenylbenzenecarbothioamide
PubChem CID135453864
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2,4-dihydroxy-N-phenylbenzenecarbothioamide
SMILESOc1ccc(C(=S)Nc2ccccc2)c(O)c1
InChIInChI=1S/C13H11NO2S/c15-10-6-7-11(12(16)8-10)13(17)14-9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17)
InChIKeyKPRQDELTVBEFIG-UHFFFAOYSA-N
XLogP2.89
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.89
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 2,4-dihydroxy-N-phenylbenzenecarbothioamide?
The IUPAC name of 2,4-dihydroxy-N-phenylbenzenecarbothioamide (CID 135453864) is 2,4-dihydroxy-N-phenylbenzenecarbothioamide.
What is the SMILES notation for 2,4-dihydroxy-N-phenylbenzenecarbothioamide?
The canonical SMILES for 2,4-dihydroxy-N-phenylbenzenecarbothioamide is Oc1ccc(C(=S)Nc2ccccc2)c(O)c1.
What is the InChIKey of 2,4-dihydroxy-N-phenylbenzenecarbothioamide?
The InChIKey is KPRQDELTVBEFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-10-6-7-11(12(16)8-10)13(17)14-9-4-2-1-3-5-9/h1-8,15-16H,(H,14,17).
What are the key properties of 2,4-dihydroxy-N-phenylbenzenecarbothioamide?
2,4-dihydroxy-N-phenylbenzenecarbothioamide has a molecular weight of 245.30 g/mol, XLogP of 2.89, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-N-phenylbenzenecarbothioamide is sourced from PubChem (CID 135453864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).