1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea

C18H22N2O3S — CID 119034707

IUPAC1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccccc2CS(C)=O)c(C)c(C)c1O
InChIInChI=1S/C18H22N2O3S/c1-11-9-16(12(2)13(3)17(11)21)20-18(22)19-15-8-6-5-7-14(15)10-24(4)23/h5-9,21H,10H2,1-4H3,(H2,19,20,22)
InChIKeyMEZIBBTWLANXEL-UHFFFAOYSA-N
MW346.45 g/mol
LogP3.84
Rot. Bonds4

About 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea

1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea (PubChem CID 119034707) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea
PubChem CID119034707
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea
SMILESCc1cc(NC(=O)Nc2ccccc2CS(C)=O)c(C)c(C)c1O
InChIInChI=1S/C18H22N2O3S/c1-11-9-16(12(2)13(3)17(11)21)20-18(22)19-15-8-6-5-7-14(15)10-24(4)23/h5-9,21H,10H2,1-4H3,(H2,19,20,22)
InChIKeyMEZIBBTWLANXEL-UHFFFAOYSA-N
XLogP3.84
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-hydroxyphenyl)-3-[2-[[(S)-methylsulfinyl]methyl]phenyl]urea
CID 99835822
3-methyl-N-[2-(methylsulfinylmethyl)phenyl]thiophene-2-carboxamide
CID 86815311
(2S)-2-methyl-N-[2-[[(S)-methylsulfinyl]methyl]phenyl]butanamide
CID 97306982
2-iodo-3-methyl-N-[2-(methylsulfinylmethyl)phenyl]benzamide
CID 75477996
1-[2-(methylsulfinylmethyl)phenyl]-3-(thiophen-2-ylmethyl)urea
CID 75507329
5-methyl-N-[2-(methylsulfinylmethyl)phenyl]pyrazine-2-carboxamide
CID 75477995
N-[2-[[(S)-methylsulfinyl]methyl]phenyl]-3-thiophen-2-ylpropanamide
CID 99630865
3,4-dimethyl-N-[2-(methylsulfinylmethyl)phenyl]piperidine-1-carboxamide
CID 75522977
(2-acetamidophenyl)methanesulfinic acid
CID 135349764
N-(3-ethynylphenyl)-N'-[2-(methylsulfinylmethyl)phenyl]oxamide
CID 119043976
2-methyl-N-[2-methyl-3-[[(S)-methylsulfinyl]methyl]phenyl]-2-phenylpropanamide
CID 95770743
2-(3-chlorophenyl)-N-[2-methyl-3-[[(R)-methylsulfinyl]methyl]phenyl]acetamide
CID 95770774

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea?
The IUPAC name of 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea (CID 119034707) is 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea.
What is the SMILES notation for 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea?
The canonical SMILES for 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea is Cc1cc(NC(=O)Nc2ccccc2CS(C)=O)c(C)c(C)c1O.
What is the InChIKey of 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea?
The InChIKey is MEZIBBTWLANXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-11-9-16(12(2)13(3)17(11)21)20-18(22)19-15-8-6-5-7-14(15)10-24(4)23/h5-9,21H,10H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea?
1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea has a molecular weight of 346.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,3,5-trimethylphenyl)-3-[2-(methylsulfinylmethyl)phenyl]urea is sourced from PubChem (CID 119034707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).