N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide

C13H17NO2S — CID 80595530

IUPACN-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide
SMILESO=C(Nc1ccc(CO)cc1)C1CCCCS1
InChIInChI=1S/C13H17NO2S/c15-9-10-4-6-11(7-5-10)14-13(16)12-3-1-2-8-17-12/h4-7,12,15H,1-3,8-9H2,(H,14,16)
InChIKeyJMOQBAGRDUBIBW-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.40
Rot. Bonds3

About N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide

N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide (PubChem CID 80595530) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide
PubChem CID80595530
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide
SMILESO=C(Nc1ccc(CO)cc1)C1CCCCS1
InChIInChI=1S/C13H17NO2S/c15-9-10-4-6-11(7-5-10)14-13(16)12-3-1-2-8-17-12/h4-7,12,15H,1-3,8-9H2,(H,14,16)
InChIKeyJMOQBAGRDUBIBW-UHFFFAOYSA-N
XLogP2.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-sulfamoylphenyl)thiane-2-carboxamide
CID 80595906
N-[4-(hydroxymethyl)phenyl]cyclobutanecarboxamide
CID 64792635
N-(4-methoxyphenyl)thiolane-2-carboxamide
CID 110860067
N-(4-propan-2-ylphenyl)thiolane-2-carboxamide
CID 110858135
2-hydroxy-5-(thiane-2-carbonylamino)benzoic acid
CID 80593678
N-(2,3-dihydro-1,4-benzodioxin-6-yl)thiane-2-carboxamide
CID 110863351
4-[(thiane-2-carbonylamino)methyl]benzoic acid
CID 80594668
1-cyclohexyl-3-[4-(hydroxymethyl)phenyl]urea
CID 64793584
N-[3-(chloromethyl)-4-ethoxyphenyl]thiane-2-carboxamide
CID 114302927
5-(thiane-2-carbonylamino)thiophene-2-carboxylic acid
CID 80593515
N-(2-fluorophenyl)thiane-2-carboxamide
CID 110858566
5-(thiane-2-carbonylamino)pyridine-3-carboxylic acid
CID 80594022

Frequently Asked Questions

What is the IUPAC name of N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide?
The IUPAC name of N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide (CID 80595530) is N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide.
What is the SMILES notation for N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide?
The canonical SMILES for N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide is O=C(Nc1ccc(CO)cc1)C1CCCCS1.
What is the InChIKey of N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide?
The InChIKey is JMOQBAGRDUBIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c15-9-10-4-6-11(7-5-10)14-13(16)12-3-1-2-8-17-12/h4-7,12,15H,1-3,8-9H2,(H,14,16).
What are the key properties of N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide?
N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide has a molecular weight of 251.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(hydroxymethyl)phenyl]thiane-2-carboxamide is sourced from PubChem (CID 80595530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).