[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea

C17H25N3O2S — CID 124567149

IUPAC[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea
SMILESC[C@H]1SCCN(C(=O)CCCCNC(N)=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H25N3O2S/c1-13-16(14-7-3-2-4-8-14)20(11-12-23-13)15(21)9-5-6-10-19-17(18)22/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H3,18,19,22)/t13-,16-/m1/s1
InChIKeyKCPHWEVCVXOONX-CZUORRHYSA-N
MW335.47 g/mol
LogP2.53
Rot. Bonds6

About [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea

[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea (PubChem CID 124567149) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea.

Molecular Properties

Compound Name[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea
PubChem CID124567149
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea
SMILESC[C@H]1SCCN(C(=O)CCCCNC(N)=O)[C@H]1c1ccccc1
InChIInChI=1S/C17H25N3O2S/c1-13-16(14-7-3-2-4-8-14)20(11-12-23-13)15(21)9-5-6-10-19-17(18)22/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H3,18,19,22)/t13-,16-/m1/s1
InChIKeyKCPHWEVCVXOONX-CZUORRHYSA-N
XLogP2.53
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-(2-methyl-3-phenylthiomorpholin-4-yl)propan-1-one
CID 120611078
[1-[(2S,3S)-2-methyl-3-phenylthiomorpholine-4-carbonyl]cyclopropyl]urea
CID 124589127
[1-[(2S,3R)-2-methyl-3-phenylthiomorpholine-4-carbonyl]cyclopropyl]urea
CID 124589130
4-methyl-2-[2-[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-2-oxoethyl]-1,2,4-triazol-3-one
CID 124615900
[5-[2-(3-chlorophenyl)piperazin-1-yl]-5-oxopentyl]urea;hydrochloride
CID 120803550
N-cyclopropyl-2-[(2R,3R)-2-methyl-3-phenylthiomorpholin-4-yl]acetamide
CID 95630149
[5-[4-(2-methylphenyl)piperidin-1-yl]-5-oxopentyl]urea
CID 56782456
1-[2-(3-phenoxyphenyl)-1,3-thiazolidin-3-yl]dodecan-1-one
CID 42665401
[(2S,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-[(1R,2R)-2-pyridin-3-ylcyclopropyl]methanone
CID 124835278
(2-methyl-3-phenylthiomorpholin-4-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone
CID 120934146
7-amino-1-(3-phenylthiomorpholin-4-yl)heptan-1-one
CID 119708915
[6-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-6-oxohexyl]urea
CID 9162651

Frequently Asked Questions

What is the IUPAC name of [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea?
The IUPAC name of [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea (CID 124567149) is [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea.
What is the SMILES notation for [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea?
The canonical SMILES for [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea is C[C@H]1SCCN(C(=O)CCCCNC(N)=O)[C@H]1c1ccccc1.
What is the InChIKey of [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea?
The InChIKey is KCPHWEVCVXOONX-CZUORRHYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-13-16(14-7-3-2-4-8-14)20(11-12-23-13)15(21)9-5-6-10-19-17(18)22/h2-4,7-8,13,16H,5-6,9-12H2,1H3,(H3,18,19,22)/t13-,16-/m1/s1.
What are the key properties of [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea?
[5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea has a molecular weight of 335.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2R,3S)-2-methyl-3-phenylthiomorpholin-4-yl]-5-oxopentyl]urea is sourced from PubChem (CID 124567149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).