3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea

C17H27N3OS — CID 125437298

IUPAC3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
SMILESCCN1CCC[C@@H](NC(=O)N(C)Cc2cccc(SC)c2)C1
InChIInChI=1S/C17H27N3OS/c1-4-20-10-6-8-15(13-20)18-17(21)19(2)12-14-7-5-9-16(11-14)22-3/h5,7,9,11,15H,4,6,8,10,12-13H2,1-3H3,(H,18,21)/t15-/m1/s1
InChIKeyLARIFUAQBXQJNR-OAHLLOKOSA-N
MW321.49 g/mol
LogP3.03
Rot. Bonds5

About 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea

3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea (PubChem CID 125437298) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea.

Molecular Properties

Compound Name3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
PubChem CID125437298
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC Name3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
SMILESCCN1CCC[C@@H](NC(=O)N(C)Cc2cccc(SC)c2)C1
InChIInChI=1S/C17H27N3OS/c1-4-20-10-6-8-15(13-20)18-17(21)19(2)12-14-7-5-9-16(11-14)22-3/h5,7,9,11,15H,4,6,8,10,12-13H2,1-3H3,(H,18,21)/t15-/m1/s1
InChIKeyLARIFUAQBXQJNR-OAHLLOKOSA-N
XLogP3.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125437297
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 121498866
1-ethyl-3-(1-ethylpiperidin-3-yl)-1-methylurea
CID 115604545
1-(2-amino-2-oxoethyl)-N-methyl-N-[(3-methylsulfanylphenyl)methyl]piperidine-3-carboxamide
CID 131890414
3-(1-benzylpiperidin-3-yl)-1-(furan-3-ylmethyl)-1-methylurea
CID 119070085
2-[3-(dimethylamino)pyrrolidin-1-yl]-N-methyl-N-[(3-methylsulfanylphenyl)methyl]acetamide
CID 91833363
1-methyl-1-[(3-methylsulfanylphenyl)methyl]-3-(oxan-2-ylmethyl)urea
CID 119064472
1-[(2-chloro-6-fluorophenyl)methyl]-1-cyclopropyl-3-[(3S)-1-ethylpiperidin-3-yl]urea
CID 125445097
3-(1-benzylpiperidin-3-yl)-1-methyl-1-[(1-methylimidazol-2-yl)methyl]urea
CID 75515784
3-[(3R)-3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 125436067
3-[3-[ethyl(methyl)amino]butyl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea
CID 122557239
3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol
CID 131929815

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The IUPAC name of 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea (CID 125437298) is 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea.
What is the SMILES notation for 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The canonical SMILES for 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea is CCN1CCC[C@@H](NC(=O)N(C)Cc2cccc(SC)c2)C1.
What is the InChIKey of 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
The InChIKey is LARIFUAQBXQJNR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-4-20-10-6-8-15(13-20)18-17(21)19(2)12-14-7-5-9-16(11-14)22-3/h5,7,9,11,15H,4,6,8,10,12-13H2,1-3H3,(H,18,21)/t15-/m1/s1.
What are the key properties of 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea?
3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea has a molecular weight of 321.49 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-ethylpiperidin-3-yl]-1-methyl-1-[(3-methylsulfanylphenyl)methyl]urea is sourced from PubChem (CID 125437298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).