2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine

C16H27N3OS — CID 111343965

IUPAC2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1ccccc1OCC(C)C
InChIInChI=1S/C16H27N3OS/c1-13(2)12-20-15-8-6-5-7-14(15)11-19-16(17-3)18-9-10-21-4/h5-8,13H,9-12H2,1-4H3,(H2,17,18,19)
InChIKeyJTALXFHOPULALV-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.75
Rot. Bonds8

About 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine

2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111343965) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
PubChem CID111343965
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCc1ccccc1OCC(C)C
InChIInChI=1S/C16H27N3OS/c1-13(2)12-20-15-8-6-5-7-14(15)11-19-16(17-3)18-9-10-21-4/h5-8,13H,9-12H2,1-4H3,(H2,17,18,19)
InChIKeyJTALXFHOPULALV-UHFFFAOYSA-N
XLogP2.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627978
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938831
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111594308
2-methyl-1-(2-methylsulfanylethyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111344200
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111577189
1-butan-2-yl-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine
CID 110946186
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111503327
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345545
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111865004

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine (CID 111343965) is 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCc1ccccc1OCC(C)C.
What is the InChIKey of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is JTALXFHOPULALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-13(2)12-20-15-8-6-5-7-14(15)11-19-16(17-3)18-9-10-21-4/h5-8,13H,9-12H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine?
2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 309.48 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111343965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).