1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea

C17H20N2O2S — CID 111120381

IUPAC1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCC(O)c2ccccc2C)c1
InChIInChI=1S/C17H20N2O2S/c1-12-6-3-4-9-15(12)16(20)11-18-17(21)19-13-7-5-8-14(10-13)22-2/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21)
InChIKeyTVRFKESVHOUNCN-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.57
Rot. Bonds5

About 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea

1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 111120381) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID111120381
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCC(O)c2ccccc2C)c1
InChIInChI=1S/C17H20N2O2S/c1-12-6-3-4-9-15(12)16(20)11-18-17(21)19-13-7-5-8-14(10-13)22-2/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21)
InChIKeyTVRFKESVHOUNCN-UHFFFAOYSA-N
XLogP3.57
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 56610085
1-(3-fluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94809233
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
1-(3,4-dimethylphenyl)-3-(2-hydroxy-2-naphthalen-1-ylethyl)urea
CID 90497477
1-(3-methylsulfanylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031902
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(2-methylpropyl)urea
CID 111119518
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
CID 108895083
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea (CID 111120381) is 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCC(O)c2ccccc2C)c1.
What is the InChIKey of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is TVRFKESVHOUNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-6-3-4-9-15(12)16(20)11-18-17(21)19-13-7-5-8-14(10-13)22-2/h3-10,16,20H,11H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea?
1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 316.43 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(2-methylphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 111120381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).