1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea

C12H18N2O3S — CID 22095413

IUPAC1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCc1cc(CO)c(O)c(CO)c1
InChIInChI=1S/C12H18N2O3S/c1-13-12(18)14-3-2-8-4-9(6-15)11(17)10(5-8)7-16/h4-5,15-17H,2-3,6-7H2,1H3,(H2,13,14,18)
InChIKeyRTSOPRXWPVDURK-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.01
Rot. Bonds5

About 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea

1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea (PubChem CID 22095413) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea
PubChem CID22095413
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea
SMILESCNC(=S)NCCc1cc(CO)c(O)c(CO)c1
InChIInChI=1S/C12H18N2O3S/c1-13-12(18)14-3-2-8-4-9(6-15)11(17)10(5-8)7-16/h4-5,15-17H,2-3,6-7H2,1H3,(H2,13,14,18)
InChIKeyRTSOPRXWPVDURK-UHFFFAOYSA-N
XLogP0.01
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(2-pyridin-4-ylethyl)thiourea
CID 116507585
2-[[2-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-4,6-bis(hydroxymethyl)phenol
CID 18671164
2-[[2-hydroxy-3-(hydroxymethyl)-5-nonylphenyl]methyl]-6-(hydroxymethyl)-4-nonylphenol
CID 118909015
1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
CID 141036087
1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
1-[2-(3,4-dihydroxyphenyl)ethyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234716
1-(3-hydroxypropyl)-3-methylthiourea
CID 11116216
2-(hydroxymethyl)-4-propyl-6-sulfanylphenol
CID 71319399
1-methyl-3-[2-(5-propyl-1-benzofuran-3-yl)ethyl]thiourea
CID 139699439
4-(hydroxymethyl)-2,6-dipropylphenol
CID 19080389
2,6-bis[[5-(aminomethyl)-2-hydroxy-3-(hydroxymethyl)phenyl]methyl]-4-methylphenol
CID 151086831
1-methyl-3-[[3-[(methylcarbamothioylamino)methyl]-5-propan-2-ylphenyl]methyl]thiourea
CID 101382533

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea (CID 22095413) is 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea is CNC(=S)NCCc1cc(CO)c(O)c(CO)c1.
What is the InChIKey of 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea?
The InChIKey is RTSOPRXWPVDURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-13-12(18)14-3-2-8-4-9(6-15)11(17)10(5-8)7-16/h4-5,15-17H,2-3,6-7H2,1H3,(H2,13,14,18).
What are the key properties of 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea?
1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea has a molecular weight of 270.35 g/mol, XLogP of 0.01, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]ethyl]-3-methylthiourea is sourced from PubChem (CID 22095413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).