2,5-dihydroxy-N-(thian-3-yl)benzamide

C12H15NO3S — CID 107723796

IUPAC2,5-dihydroxy-N-(thian-3-yl)benzamide
SMILESO=C(NC1CCCSC1)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO3S/c14-9-3-4-11(15)10(6-9)12(16)13-8-2-1-5-17-7-8/h3-4,6,8,14-15H,1-2,5,7H2,(H,13,16)
InChIKeyBZXPUCOUUDZOEM-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.72
Rot. Bonds2

About 2,5-dihydroxy-N-(thian-3-yl)benzamide

2,5-dihydroxy-N-(thian-3-yl)benzamide (PubChem CID 107723796) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2,5-dihydroxy-N-(thian-3-yl)benzamide.

Molecular Properties

Compound Name2,5-dihydroxy-N-(thian-3-yl)benzamide
PubChem CID107723796
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2,5-dihydroxy-N-(thian-3-yl)benzamide
SMILESO=C(NC1CCCSC1)c1cc(O)ccc1O
InChIInChI=1S/C12H15NO3S/c14-9-3-4-11(15)10(6-9)12(16)13-8-2-1-5-17-7-8/h3-4,6,8,14-15H,1-2,5,7H2,(H,13,16)
InChIKeyBZXPUCOUUDZOEM-UHFFFAOYSA-N
XLogP1.72
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-iodo-N-(thiolan-3-yl)benzamide
CID 103711939
3-hydroxy-N-(thian-3-yl)pyridine-4-carboxamide
CID 115696792
N-(1,1-dioxothian-3-yl)-2,5-dihydroxybenzamide
CID 107723081
N-(3-ethylcyclohexyl)-2,5-dihydroxybenzamide
CID 107723198
2,5-dihydroxy-N-(3-methylcyclopentyl)benzamide
CID 107723891
2-(3-hydroxyphenyl)-N-(thian-3-yl)acetamide
CID 115675030
N-(3,5-dimethylcyclohexyl)-2,5-dihydroxybenzamide
CID 107723193
2,3-dihydroxy-N-(thiolan-3-yl)benzamide
CID 103063299
2,5-dihydroxy-N-(4-propylcyclohexyl)benzamide
CID 107722644
3-(4-hydroxyphenyl)-N-(thian-3-yl)propanamide
CID 86791471
2,5-dihydroxy-N-(6-methylpiperidin-3-yl)benzamide
CID 107721922
2,5-dihydroxy-N-(2-methyloxan-4-yl)benzamide
CID 114108164

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-N-(thian-3-yl)benzamide?
The IUPAC name of 2,5-dihydroxy-N-(thian-3-yl)benzamide (CID 107723796) is 2,5-dihydroxy-N-(thian-3-yl)benzamide.
What is the SMILES notation for 2,5-dihydroxy-N-(thian-3-yl)benzamide?
The canonical SMILES for 2,5-dihydroxy-N-(thian-3-yl)benzamide is O=C(NC1CCCSC1)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxy-N-(thian-3-yl)benzamide?
The InChIKey is BZXPUCOUUDZOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-9-3-4-11(15)10(6-9)12(16)13-8-2-1-5-17-7-8/h3-4,6,8,14-15H,1-2,5,7H2,(H,13,16).
What are the key properties of 2,5-dihydroxy-N-(thian-3-yl)benzamide?
2,5-dihydroxy-N-(thian-3-yl)benzamide has a molecular weight of 253.32 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-N-(thian-3-yl)benzamide is sourced from PubChem (CID 107723796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).