1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea

C16H26N2O2S — CID 122566053

IUPAC1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea
SMILESCOc1ccccc1C(C)N(C)C(=O)NCCSC(C)C
InChIInChI=1S/C16H26N2O2S/c1-12(2)21-11-10-17-16(19)18(4)13(3)14-8-6-7-9-15(14)20-5/h6-9,12-13H,10-11H2,1-5H3,(H,17,19)
InChIKeyFKHFGLCHIILDNP-UHFFFAOYSA-N
MW310.46 g/mol
LogP3.54
Rot. Bonds7

About 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea

1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea (PubChem CID 122566053) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea.

Molecular Properties

Compound Name1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea
PubChem CID122566053
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea
SMILESCOc1ccccc1C(C)N(C)C(=O)NCCSC(C)C
InChIInChI=1S/C16H26N2O2S/c1-12(2)21-11-10-17-16(19)18(4)13(3)14-8-6-7-9-15(14)20-5/h6-9,12-13H,10-11H2,1-5H3,(H,17,19)
InChIKeyFKHFGLCHIILDNP-UHFFFAOYSA-N
XLogP3.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 121496466
3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 86999468
1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methyl-3-[2-(pyrazin-2-ylamino)ethyl]urea
CID 97089114
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732
2-(butan-2-ylamino)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 60939770
N-[1-(2-methoxyphenyl)ethyl]-N-methyl-4-(methylamino)butanamide
CID 54871032
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-[(1R)-1-(2-methoxyphenyl)ethyl]-1-methylurea
CID 94022619
2-chloro-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 75806999
1-[1-(2-methoxyphenyl)propan-2-yl]-1-methyl-3-propylurea
CID 115660984
3,4-dimethoxy-N-[2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]benzamide
CID 55580515
2-iodo-N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 55593721
N-[2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-oxoethyl]thiophene-2-carboxamide
CID 134054612

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea?
The IUPAC name of 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea (CID 122566053) is 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea.
What is the SMILES notation for 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea?
The canonical SMILES for 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea is COc1ccccc1C(C)N(C)C(=O)NCCSC(C)C.
What is the InChIKey of 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea?
The InChIKey is FKHFGLCHIILDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-12(2)21-11-10-17-16(19)18(4)13(3)14-8-6-7-9-15(14)20-5/h6-9,12-13H,10-11H2,1-5H3,(H,17,19).
What are the key properties of 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea?
1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea has a molecular weight of 310.46 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyphenyl)ethyl]-1-methyl-3-(2-propan-2-ylsulfanylethyl)urea is sourced from PubChem (CID 122566053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).