2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

C16H26N4S — CID 111227047

IUPAC2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCCN/C(=N\C)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C16H26N4S/c1-3-8-18-16(17-2)19-13-14-4-6-15(7-5-14)20-9-11-21-12-10-20/h4-7H,3,8-13H2,1-2H3,(H2,17,18,19)
InChIKeyXOKBAHZQUUBEIS-UHFFFAOYSA-N
MW306.48 g/mol
LogP2.31
Rot. Bonds5

About 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111227047) has the molecular formula C16H26N4S and a molecular weight of 306.48 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID111227047
Molecular FormulaC16H26N4S
Molecular Weight306.48 g/mol
Exact Mass306.19
IUPAC Name2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCCN/C(=N\C)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C16H26N4S/c1-3-8-18-16(17-2)19-13-14-4-6-15(7-5-14)20-9-11-21-12-10-20/h4-7H,3,8-13H2,1-2H3,(H2,17,18,19)
InChIKeyXOKBAHZQUUBEIS-UHFFFAOYSA-N
XLogP2.31
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111178188
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111956897
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939382
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111356260
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111852966
1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111174015
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111902075
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111707333
N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110934083

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 111227047) is 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is CCCN/C(=N\C)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is XOKBAHZQUUBEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4S/c1-3-8-18-16(17-2)19-13-14-4-6-15(7-5-14)20-9-11-21-12-10-20/h4-7H,3,8-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 306.48 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111227047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).