1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea

C18H22N2O2S — CID 56787573

IUPAC1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NCCS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-15-7-9-16(10-8-15)13-20-18(21)19-11-12-23(22)14-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,19,20,21)
InChIKeyNAFSUMBWDAISBH-UHFFFAOYSA-N
MW330.45 g/mol
LogP2.74
Rot. Bonds7

About 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea

1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea (PubChem CID 56787573) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea
PubChem CID56787573
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea
SMILESCc1ccc(CNC(=O)NCCS(=O)Cc2ccccc2)cc1
InChIInChI=1S/C18H22N2O2S/c1-15-7-9-16(10-8-15)13-20-18(21)19-11-12-23(22)14-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,19,20,21)
InChIKeyNAFSUMBWDAISBH-UHFFFAOYSA-N
XLogP2.74
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-[(R)-benzylsulfinyl]ethyl]-4-methylbenzamide
CID 95619655
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1-(2-benzylsulfinylethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111760719
2-[(4-methylphenyl)methylcarbamoylamino]-N-(2-phenylethyl)acetamide
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N-benzyl-3-[(4-methylphenyl)methylamino]propanamide
CID 109018747
N-[2-[(S)-benzylsulfinyl]ethyl]-N'-(2-methylphenyl)oxamide
CID 95770934
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
1-[(2-methylphenyl)methyl]-3-[(4-methylphenyl)methyl]urea
CID 47133695
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
1-[2-(2-fluorophenyl)ethyl]-3-[(4-methylphenyl)methyl]urea
CID 51290890
1-benzyl-3-[2-(methylamino)ethyl]urea;hydrochloride
CID 155817741

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea (CID 56787573) is 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea is Cc1ccc(CNC(=O)NCCS(=O)Cc2ccccc2)cc1.
What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea?
The InChIKey is NAFSUMBWDAISBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-15-7-9-16(10-8-15)13-20-18(21)19-11-12-23(22)14-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H2,19,20,21).
What are the key properties of 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea?
1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea has a molecular weight of 330.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfinylethyl)-3-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 56787573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).