1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

C17H27N3O3S2 — CID 47033925

IUPAC1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCN(CCCNC(=O)Nc1ccccc1SC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C17H27N3O3S2/c1-20(25(2,22)23)13-7-12-18-17(21)19-15-10-5-6-11-16(15)24-14-8-3-4-9-14/h5-6,10-11,14H,3-4,7-9,12-13H2,1-2H3,(H2,18,19,21)
InChIKeyPDJIWWUDXIFORB-UHFFFAOYSA-N
MW385.56 g/mol
LogP3.12
Rot. Bonds8

About 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea

1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (PubChem CID 47033925) has the molecular formula C17H27N3O3S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.

Molecular Properties

Compound Name1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
PubChem CID47033925
Molecular FormulaC17H27N3O3S2
Molecular Weight385.56 g/mol
Exact Mass385.15
IUPAC Name1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
SMILESCN(CCCNC(=O)Nc1ccccc1SC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C17H27N3O3S2/c1-20(25(2,22)23)13-7-12-18-17(21)19-15-10-5-6-11-16(15)24-14-8-3-4-9-14/h5-6,10-11,14H,3-4,7-9,12-13H2,1-2H3,(H2,18,19,21)
InChIKeyPDJIWWUDXIFORB-UHFFFAOYSA-N
XLogP3.12
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 53.12
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

N-(2-cyclopentylsulfanylphenyl)-2-methyl-2-(methylamino)propanamide
CID 62835848
N-(2-cyclopentylsulfanylphenyl)-4-(methylamino)butanamide
CID 60841702
1-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[3-[methyl(methylsulfonyl)amino]propyl]urea
CID 51092812
N-(2-cyclopentylsulfanylphenyl)-2-methylsulfanylpropanamide
CID 47327417
N-(2-cyclopentylsulfanylphenyl)-2-(methylamino)propanamide
CID 55096699
5-amino-N-(2-cyclopentylsulfanylphenyl)-2-methylpentanamide
CID 104683759
N-(2-cyclopentylsulfanylphenyl)-2-(propan-2-ylamino)acetamide
CID 60843241
1-(3-hydroxypropyl)-3-(2-methylsulfanylphenyl)urea
CID 110890577
N-(2-cyclopentylsulfanylphenyl)-2-(ethylamino)-2-methylpropanamide
CID 62832690
1-[3-[methyl(methylsulfonyl)amino]propyl]-3-(2-pyrazol-1-yl-3-pyridinyl)urea
CID 47041234
2-[(2-cyclopentylsulfanylphenyl)sulfamoyl]propanoic acid
CID 61454901
N-(2-cyclopentylsulfanylphenyl)cyclobutanecarboxamide
CID 32562041

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The IUPAC name of 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea (CID 47033925) is 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea.
What is the SMILES notation for 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The canonical SMILES for 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is CN(CCCNC(=O)Nc1ccccc1SC1CCCC1)S(C)(=O)=O.
What is the InChIKey of 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
The InChIKey is PDJIWWUDXIFORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S2/c1-20(25(2,22)23)13-7-12-18-17(21)19-15-10-5-6-11-16(15)24-14-8-3-4-9-14/h5-6,10-11,14H,3-4,7-9,12-13H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea?
1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea has a molecular weight of 385.56 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopentylsulfanylphenyl)-3-[3-[methyl(methylsulfonyl)amino]propyl]urea is sourced from PubChem (CID 47033925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).