2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine

C16H26N4OS — CID 111372583

IUPAC2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCC1CN(C)CCO1
InChIInChI=1S/C16H26N4OS/c1-17-16(19-12-14-13-20(2)9-10-21-14)18-8-11-22-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H2,17,18,19)
InChIKeyBSJNNVDLBWONON-UHFFFAOYSA-N
MW322.48 g/mol
LogP1.27
Rot. Bonds6

About 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine

2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111372583) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111372583
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCC1CN(C)CCO1
InChIInChI=1S/C16H26N4OS/c1-17-16(19-12-14-13-20(2)9-10-21-14)18-8-11-22-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H2,17,18,19)
InChIKeyBSJNNVDLBWONON-UHFFFAOYSA-N
XLogP1.27
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111311534
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134903
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417555
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111230709
1-(3-methoxypropyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 110974815
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172057
1-(3-indol-1-ylpropyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111341188
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 110934822
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373377
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 111970761
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111845377

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111372583) is 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCSc1ccccc1)NCC1CN(C)CCO1.
What is the InChIKey of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is BSJNNVDLBWONON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-17-16(19-12-14-13-20(2)9-10-21-14)18-8-11-22-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine?
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 322.48 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111372583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).