1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea

C16H18N2O2S — CID 51094094

IUPAC1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCc2ccccc2CO)c1
InChIInChI=1S/C16H18N2O2S/c1-21-15-8-4-7-14(9-15)18-16(20)17-10-12-5-2-3-6-13(12)11-19/h2-9,19H,10-11H2,1H3,(H2,17,18,20)
InChIKeyNFKAQJLXUUXYBE-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.22
Rot. Bonds5

About 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea

1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 51094094) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
PubChem CID51094094
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NCc2ccccc2CO)c1
InChIInChI=1S/C16H18N2O2S/c1-21-15-8-4-7-14(9-15)18-16(20)17-10-12-5-2-3-6-13(12)11-19/h2-9,19H,10-11H2,1H3,(H2,17,18,20)
InChIKeyNFKAQJLXUUXYBE-UHFFFAOYSA-N
XLogP3.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-(3-methylsulfanylphenyl)urea
CID 2822822
1-[(2-methoxyphenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087564
1-[(3-fluorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 47192931
1-[(4-chlorophenyl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 17087557
1-(3-hydroxypropyl)-3-(3-methylsulfanylphenyl)urea
CID 110890355
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
1-(3-methylsulfanylphenyl)-3-[(3-methylthiophen-2-yl)methyl]urea
CID 47031902
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 17087569
1-(3-methylsulfanylphenyl)-3-(3-oxobutyl)urea
CID 108895083
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(3-methylsulfanylphenyl)urea
CID 121137400

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea (CID 51094094) is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NCc2ccccc2CO)c1.
What is the InChIKey of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is NFKAQJLXUUXYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-21-15-8-4-7-14(9-15)18-16(20)17-10-12-5-2-3-6-13(12)11-19/h2-9,19H,10-11H2,1H3,(H2,17,18,20).
What are the key properties of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea?
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 302.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 51094094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).