1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea

C16H23N3O2S — CID 126435010

IUPAC1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea
SMILESCN1C[C@@H](NC(=O)N(C)CCSc2ccccc2)CCC1=O
InChIInChI=1S/C16H23N3O2S/c1-18(10-11-22-14-6-4-3-5-7-14)16(21)17-13-8-9-15(20)19(2)12-13/h3-7,13H,8-12H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyCTJWJLRJLFACLI-ZDUSSCGKSA-N
MW321.45 g/mol
LogP2.04
Rot. Bonds5

About 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea

1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea (PubChem CID 126435010) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea
PubChem CID126435010
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea
SMILESCN1C[C@@H](NC(=O)N(C)CCSc2ccccc2)CCC1=O
InChIInChI=1S/C16H23N3O2S/c1-18(10-11-22-14-6-4-3-5-7-14)16(21)17-13-8-9-15(20)19(2)12-13/h3-7,13H,8-12H2,1-2H3,(H,17,21)/t13-/m0/s1
InChIKeyCTJWJLRJLFACLI-ZDUSSCGKSA-N
XLogP2.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-benzylsulfanyl-N-(1-methyl-6-oxopiperidin-3-yl)propanamide
CID 135089627
3-[[(3R)-1-cyclopropylpyrrolidin-3-yl]methyl]-1-methyl-1-(2-phenylsulfanylethyl)urea
CID 125437328
3-[ethyl-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 64668842
2-[cyclopropylmethyl-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino]acetic acid
CID 64669638
2-[cyclopentyl-[(1-methyl-6-oxopiperidin-3-yl)carbamoyl]amino]acetic acid
CID 64669041
2-amino-N-(1-methyl-6-oxopiperidin-3-yl)benzamide
CID 64655074
(2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid
CID 131919340
(1S,2R,4S)-2-benzyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98791951
1-[[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-1-methyl-3-(1-methyl-6-oxopiperidin-3-yl)urea
CID 121499311
2,3-dimethyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid
CID 103498588
4-[(1-methyl-6-oxopiperidin-3-yl)amino]-4-oxobutanoic acid
CID 64655943
5-[[(1R)-3-hydroxy-1-phenylpropyl]amino]-1-methylpiperidin-2-one
CID 154772268

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea?
The IUPAC name of 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea (CID 126435010) is 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea.
What is the SMILES notation for 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea?
The canonical SMILES for 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea is CN1C[C@@H](NC(=O)N(C)CCSc2ccccc2)CCC1=O.
What is the InChIKey of 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea?
The InChIKey is CTJWJLRJLFACLI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-18(10-11-22-14-6-4-3-5-7-14)16(21)17-13-8-9-15(20)19(2)12-13/h3-7,13H,8-12H2,1-2H3,(H,17,21)/t13-/m0/s1.
What are the key properties of 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea?
1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea has a molecular weight of 321.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3S)-1-methyl-6-oxopiperidin-3-yl]-1-(2-phenylsulfanylethyl)urea is sourced from PubChem (CID 126435010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).