2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C19H32N4OS — CID 111610500

IUPAC2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(CN2CCOCC2)c1)NCC(C)(C)SC
InChIInChI=1S/C19H32N4OS/c1-19(2,25-4)15-22-18(20-3)21-13-16-6-5-7-17(12-16)14-23-8-10-24-11-9-23/h5-7,12H,8-11,13-15H2,1-4H3,(H2,20,21,22)
InChIKeyIIBYZUDPKIUNQZ-UHFFFAOYSA-N
MW364.56 g/mol
LogP2.33
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111610500) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111610500
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC Name2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1cccc(CN2CCOCC2)c1)NCC(C)(C)SC
InChIInChI=1S/C19H32N4OS/c1-19(2,25-4)15-22-18(20-3)21-13-16-6-5-7-17(12-16)14-23-8-10-24-11-9-23/h5-7,12H,8-11,13-15H2,1-4H3,(H2,20,21,22)
InChIKeyIIBYZUDPKIUNQZ-UHFFFAOYSA-N
XLogP2.33
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methyl-2-phenylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111947779
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111000377
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111138599
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111610498
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111707014
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904295
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375175
N-methyl-3-[2-[[N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632066
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208423
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111640054

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111610500) is 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1cccc(CN2CCOCC2)c1)NCC(C)(C)SC.
What is the InChIKey of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is IIBYZUDPKIUNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c1-19(2,25-4)15-22-18(20-3)21-13-16-6-5-7-17(12-16)14-23-8-10-24-11-9-23/h5-7,12H,8-11,13-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 364.56 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111610500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).