1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea

C23H31N3O2S — CID 51940497

IUPAC1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)cc1
InChIInChI=1S/C23H31N3O2S/c1-17-14-26(15-18(2)28-17)16-21-6-4-19(5-7-21)12-24-23(29)25-13-20-8-10-22(27-3)11-9-20/h4-11,17-18H,12-16H2,1-3H3,(H2,24,25,29)/t17-,18-/m1/s1
InChIKeyDHMQELWHEVZHFK-QZTJIDSGSA-N
MW413.59 g/mol
LogP3.47
Rot. Bonds7

About 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea

1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea (PubChem CID 51940497) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
PubChem CID51940497
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)NCc2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)cc1
InChIInChI=1S/C23H31N3O2S/c1-17-14-26(15-18(2)28-17)16-21-6-4-19(5-7-21)12-24-23(29)25-13-20-8-10-22(27-3)11-9-20/h4-11,17-18H,12-16H2,1-3H3,(H2,24,25,29)/t17-,18-/m1/s1
InChIKeyDHMQELWHEVZHFK-QZTJIDSGSA-N
XLogP3.47
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea with MolForge

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Related Compounds

N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(4-methoxyphenyl)propanamide
CID 55637143
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
CID 55639634
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169177
1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639604
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]ethanamine
CID 104960940
1-(3-chloro-4-fluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639574
4-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 36642356
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-propan-2-yloxybenzamide
CID 46449419
1-[(4-methoxyphenyl)methyl]-3-[4-[(3-methylazetidin-1-yl)methyl]phenyl]urea
CID 170288394
1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004
4-[(2,6-dimethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 24703494
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
CID 104960962

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The IUPAC name of 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea (CID 51940497) is 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)NCc2ccc(CN3C[C@@H](C)O[C@H](C)C3)cc2)cc1.
What is the InChIKey of 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
The InChIKey is DHMQELWHEVZHFK-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-17-14-26(15-18(2)28-17)16-21-6-4-19(5-7-21)12-24-23(29)25-13-20-8-10-22(27-3)11-9-20/h4-11,17-18H,12-16H2,1-3H3,(H2,24,25,29)/t17-,18-/m1/s1.
What are the key properties of 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea?
1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea has a molecular weight of 413.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea is sourced from PubChem (CID 51940497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).