1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea

C19H24N2O6S — CID 22095370

IUPAC1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea
SMILESCN(C(=S)N(C)c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1
InChIInChI=1S/C19H24N2O6S/c1-20(15-3-11(7-22)17(26)12(4-15)8-23)19(28)21(2)16-5-13(9-24)18(27)14(6-16)10-25/h3-6,22-27H,7-10H2,1-2H3
InChIKeyQJAZDZFSLNLELU-UHFFFAOYSA-N
MW408.48 g/mol
LogP0.92
Rot. Bonds6

About 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea

1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea (PubChem CID 22095370) has the molecular formula C19H24N2O6S and a molecular weight of 408.48 g/mol. Its IUPAC name is 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea.

Molecular Properties

Compound Name1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea
PubChem CID22095370
Molecular FormulaC19H24N2O6S
Molecular Weight408.48 g/mol
Exact Mass408.14
IUPAC Name1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea
SMILESCN(C(=S)N(C)c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1
InChIInChI=1S/C19H24N2O6S/c1-20(15-3-11(7-22)17(26)12(4-15)8-23)19(28)21(2)16-5-13(9-24)18(27)14(6-16)10-25/h3-6,22-27H,7-10H2,1-2H3
InChIKeyQJAZDZFSLNLELU-UHFFFAOYSA-N
XLogP0.92
TPSA127.86 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.48
LogP ≤ 50.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-N-methylethanethioamide
CID 22095489
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-[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
4-[2-[4-[N-(3,4-dimethylphenyl)-4-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]propan-2-yl]anilino]phenyl]propan-2-yl]-2,6-bis(hydroxymethyl)phenol
CID 20809986

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea?
The IUPAC name of 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea (CID 22095370) is 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea.
What is the SMILES notation for 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea?
The canonical SMILES for 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea is CN(C(=S)N(C)c1cc(CO)c(O)c(CO)c1)c1cc(CO)c(O)c(CO)c1.
What is the InChIKey of 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea?
The InChIKey is QJAZDZFSLNLELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6S/c1-20(15-3-11(7-22)17(26)12(4-15)8-23)19(28)21(2)16-5-13(9-24)18(27)14(6-16)10-25/h3-6,22-27H,7-10H2,1-2H3.
What are the key properties of 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea?
1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea has a molecular weight of 408.48 g/mol, XLogP of 0.92, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-1,3-dimethylthiourea is sourced from PubChem (CID 22095370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).