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

C23H31N3OS — CID 55639634

IUPAC1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
SMILESCC1CN(Cc2ccc(CNC(=S)NCCc3ccccc3)cc2)CC(C)O1
InChIInChI=1S/C23H31N3OS/c1-18-15-26(16-19(2)27-18)17-22-10-8-21(9-11-22)14-25-23(28)24-13-12-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H2,24,25,28)
InChIKeyQLMKIALPBGOPRW-UHFFFAOYSA-N
MW397.59 g/mol
LogP3.50
Rot. Bonds7

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

1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea (PubChem CID 55639634) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
PubChem CID55639634
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea
SMILESCC1CN(Cc2ccc(CNC(=S)NCCc3ccccc3)cc2)CC(C)O1
InChIInChI=1S/C23H31N3OS/c1-18-15-26(16-19(2)27-18)17-22-10-8-21(9-11-22)14-25-23(28)24-13-12-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H2,24,25,28)
InChIKeyQLMKIALPBGOPRW-UHFFFAOYSA-N
XLogP3.50
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 51940497
1-benzyl-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 110955004
1-(2,4-difluorophenyl)-3-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]thiourea
CID 55639604
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-(phenylcarbamoylamino)benzamide
CID 55637021
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169177
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
CID 104960962
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
2-(2,6-dimethylmorpholin-4-yl)-N-(2-phenylethyl)acetamide;oxalic acid
CID 16807058
1-[(4-methylsulfanylphenyl)methyl]-3-(2-phenylethyl)thiourea
CID 3783893
N-[[4-(2,6-dimethylmorpholin-4-yl)phenyl]methyl]-2-phenylethanamine
CID 110823414
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-(2-phenoxyethoxy)acetamide
CID 60508526

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea (CID 55639634) is 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea is CC1CN(Cc2ccc(CNC(=S)NCCc3ccccc3)cc2)CC(C)O1.
What is the InChIKey of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea?
The InChIKey is QLMKIALPBGOPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-18-15-26(16-19(2)27-18)17-22-10-8-21(9-11-22)14-25-23(28)24-13-12-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H2,24,25,28).
What are the key properties of 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea?
1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea has a molecular weight of 397.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 55639634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).