1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea

C18H22N2OS — CID 112839944

IUPAC1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
SMILESCCc1cccc(CC)c1NC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C18H22N2OS/c1-4-13-8-6-9-14(5-2)17(13)20-18(21)19-15-10-7-11-16(12-15)22-3/h6-12H,4-5H2,1-3H3,(H2,19,20,21)
InChIKeyZNYPFYWNLNOZDU-UHFFFAOYSA-N
MW314.45 g/mol
LogP5.18
Rot. Bonds5

About 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea

1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea (PubChem CID 112839944) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
PubChem CID112839944
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
SMILESCCc1cccc(CC)c1NC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C18H22N2OS/c1-4-13-8-6-9-14(5-2)17(13)20-18(21)19-15-10-7-11-16(12-15)22-3/h6-12H,4-5H2,1-3H3,(H2,19,20,21)
InChIKeyZNYPFYWNLNOZDU-UHFFFAOYSA-N
XLogP5.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.45
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 56610085
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
1-butan-2-yl-3-(3-methylsulfanylphenyl)urea
CID 17087558
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 51094094
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839629
1-(3-methylsulfanylphenyl)-3-[(2R)-pentan-2-yl]urea
CID 51928205
4-ethyl-5-methyl-N-(3-methylsulfanylphenyl)thiophene-2-carboxamide
CID 26086809
2-chloro-N-[(3-methylsulfanylphenyl)carbamoyl]acetamide
CID 43145996
1-(3-fluoro-4-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839665
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methylsulfanylphenyl)urea
CID 17183430
2-ethyl-2-[(3-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 79804133

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea (CID 112839944) is 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea is CCc1cccc(CC)c1NC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea?
The InChIKey is ZNYPFYWNLNOZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-4-13-8-6-9-14(5-2)17(13)20-18(21)19-15-10-7-11-16(12-15)22-3/h6-12H,4-5H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea?
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea has a molecular weight of 314.45 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 112839944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).