1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea

C20H33N3O2S — CID 47024854

IUPAC1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCNC(=O)NCCCN2CC(C)OC(C)C2)cc1C
InChIInChI=1S/C20H33N3O2S/c1-15-6-7-19(12-16(15)2)26-11-9-22-20(24)21-8-5-10-23-13-17(3)25-18(4)14-23/h6-7,12,17-18H,5,8-11,13-14H2,1-4H3,(H2,21,22,24)
InChIKeyCRXWUZNJWFVFSE-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.19
Rot. Bonds8

About 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea (PubChem CID 47024854) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea.

Molecular Properties

Compound Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea
PubChem CID47024854
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea
SMILESCc1ccc(SCCNC(=O)NCCCN2CC(C)OC(C)C2)cc1C
InChIInChI=1S/C20H33N3O2S/c1-15-6-7-19(12-16(15)2)26-11-9-22-20(24)21-8-5-10-23-13-17(3)25-18(4)14-23/h6-7,12,17-18H,5,8-11,13-14H2,1-4H3,(H2,21,22,24)
InChIKeyCRXWUZNJWFVFSE-UHFFFAOYSA-N
XLogP3.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373377
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-methylphenyl)urea
CID 51334002
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825463
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylurea
CID 51333998
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-(4-fluorophenyl)urea
CID 51334001
(2R,6R)-4-[4-(3,4-dimethylphenoxy)butyl]-2,6-dimethylmorpholine
CID 2184552
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-pyridin-2-ylurea
CID 51084139
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]pyridine-4-carboxamide
CID 51725583
N-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propyl]-3-hydroxybenzamide
CID 97347364
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-hydroxybenzamide
CID 75451905
4-[3-(4-chlorophenyl)sulfanylpropyl]-2,6-dimethylmorpholine
CID 2935352
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide
CID 97039116

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea?
The IUPAC name of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea (CID 47024854) is 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea.
What is the SMILES notation for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea?
The canonical SMILES for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea is Cc1ccc(SCCNC(=O)NCCCN2CC(C)OC(C)C2)cc1C.
What is the InChIKey of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea?
The InChIKey is CRXWUZNJWFVFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-15-6-7-19(12-16(15)2)26-11-9-22-20(24)21-8-5-10-23-13-17(3)25-18(4)14-23/h6-7,12,17-18H,5,8-11,13-14H2,1-4H3,(H2,21,22,24).
What are the key properties of 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea?
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea has a molecular weight of 379.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[2-(3,4-dimethylphenyl)sulfanylethyl]urea is sourced from PubChem (CID 47024854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).