1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

C15H22N4O3S — CID 51083160

IUPAC1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCC(NC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N4O3S/c1-12(14-7-5-13(11-16)6-8-14)18-15(20)17-9-4-10-19(2)23(3,21)22/h5-8,12H,4,9-10H2,1-3H3,(H2,17,18,20)
InChIKeyQPTSTITWUOFETG-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.20
Rot. Bonds7

About 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (PubChem CID 51083160) has the molecular formula C15H22N4O3S and a molecular weight of 338.43 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
PubChem CID51083160
Molecular FormulaC15H22N4O3S
Molecular Weight338.43 g/mol
Exact Mass338.14
IUPAC Name1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCC(NC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(C#N)cc1
InChIInChI=1S/C15H22N4O3S/c1-12(14-7-5-13(11-16)6-8-14)18-15(20)17-9-4-10-19(2)23(3,21)22/h5-8,12H,4,9-10H2,1-3H3,(H2,17,18,20)
InChIKeyQPTSTITWUOFETG-UHFFFAOYSA-N
XLogP1.20
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-cyanophenyl)ethyl]-3-hexylurea
CID 38290514
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
1-[2-(4-cyano-N-methylsulfonylanilino)ethyl]-3-propan-2-ylurea
CID 113072346
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
2-bromo-N-[1-(4-cyanophenyl)ethyl]acetamide
CID 63680255
1-butyl-3-[1-(4-cyanophenyl)ethyl]-1-(2-hydroxyethyl)urea
CID 110896568
1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
1-[(1S)-1-(4-methylsulfonylphenyl)ethyl]-3-propylurea
CID 94211375
1-[1-(4-tert-butylphenyl)ethyl]-3-(3-hydroxypropyl)urea
CID 110901095
1-[(1S)-1-phenylethyl]-3-[8-[[(1S)-1-phenylethyl]carbamoylamino]octyl]urea
CID 102519107
N-[3-[methyl(methylsulfonyl)amino]propyl]-3,3-diphenylpropanamide
CID 46494113
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 26468106

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The IUPAC name of 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (CID 51083160) is 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is CC(NC(=O)NCCCN(C)S(C)(=O)=O)c1ccc(C#N)cc1.
What is the InChIKey of 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The InChIKey is QPTSTITWUOFETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3S/c1-12(14-7-5-13(11-16)6-8-14)18-15(20)17-9-4-10-19(2)23(3,21)22/h5-8,12H,4,9-10H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea has a molecular weight of 338.43 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)ethyl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is sourced from PubChem (CID 51083160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).