N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide

C11H15NO3S — CID 22095489

IUPACN-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide
SMILESCC(=S)N(C)c1cc(CO)c(O)c(CO)c1
InChIInChI=1S/C11H15NO3S/c1-7(16)12(2)10-3-8(5-13)11(15)9(4-10)6-14/h3-4,13-15H,5-6H2,1-2H3
InChIKeyYECTUFXOHYYVTR-UHFFFAOYSA-N
MW241.31 g/mol
LogP1.16
Rot. Bonds3

About N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide

N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide (PubChem CID 22095489) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide.

Molecular Properties

Compound NameN-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide
PubChem CID22095489
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC NameN-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide
SMILESCC(=S)N(C)c1cc(CO)c(O)c(CO)c1
InChIInChI=1S/C11H15NO3S/c1-7(16)12(2)10-3-8(5-13)11(15)9(4-10)6-14/h3-4,13-15H,5-6H2,1-2H3
InChIKeyYECTUFXOHYYVTR-UHFFFAOYSA-N
XLogP1.16
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea
CID 22095370
4-[3,5-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]phenyl]-2,6-bis(hydroxymethyl)phenol
CID 22095439
4-[2-[4-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]-N-[4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]phenyl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 23539942
2-fluoro-6-(hydroxymethyl)-4-methylphenol
CID 84650325
2-[[2-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-4,6-bis(hydroxymethyl)phenol
CID 18671164
4-[1-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1-[4-hydroxy-3-(hydroxymethyl)-5-methylphenyl]ethyl]-2,6-dimethylphenol;methanol
CID 145345584
1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea
CID 22095413
5-(hydroxymethyl)-2,3-dimethylbenzene-1,4-diol
CID 87355604
4-[1-[2-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 141043253
4-[(3Z)-3-hydroxyiminobutyl]-2,6-bis(hydroxymethyl)phenol
CID 22095446
4-[2-[4-[1,1-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 22743719
2,6-bis(hydroxymethyl)-4-(2-phenylethynyl)phenol
CID 15501063

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide?
The IUPAC name of N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide (CID 22095489) is N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide.
What is the SMILES notation for N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide?
The canonical SMILES for N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide is CC(=S)N(C)c1cc(CO)c(O)c(CO)c1.
What is the InChIKey of N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide?
The InChIKey is YECTUFXOHYYVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7(16)12(2)10-3-8(5-13)11(15)9(4-10)6-14/h3-4,13-15H,5-6H2,1-2H3.
What are the key properties of N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide?
N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide has a molecular weight of 241.31 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide is sourced from PubChem (CID 22095489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).