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

C17H28N4S — CID 111178188

IUPAC2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCSCC2)cc1)NCC(C)C
InChIInChI=1S/C17H28N4S/c1-14(2)12-19-17(18-3)20-13-15-4-6-16(7-5-15)21-8-10-22-11-9-21/h4-7,14H,8-13H2,1-3H3,(H2,18,19,20)
InChIKeyZJXCUJZNFNPVST-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.56
Rot. Bonds5

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

2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111178188) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID111178188
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCSCC2)cc1)NCC(C)C
InChIInChI=1S/C17H28N4S/c1-14(2)12-19-17(18-3)20-13-15-4-6-16(7-5-15)21-8-10-22-11-9-21/h4-7,14H,8-13H2,1-3H3,(H2,18,19,20)
InChIKeyZJXCUJZNFNPVST-UHFFFAOYSA-N
XLogP2.56
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.56
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-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111227047
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939382
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 109410091
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111956897
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111707333
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
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111008660
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111902075

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 111178188) is 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(N2CCSCC2)cc1)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is ZJXCUJZNFNPVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-14(2)12-19-17(18-3)20-13-15-4-6-16(7-5-15)21-8-10-22-11-9-21/h4-7,14H,8-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 320.51 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111178188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).