3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine

C15H25N3OS — CID 111299093

IUPAC3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOC)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C15H25N3OS/c1-16-15(17-10-5-11-19-3)18(2)12-13-6-8-14(20-4)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,16,17)
InChIKeyNPTYRMMPFOSDHA-UHFFFAOYSA-N
MW295.45 g/mol
LogP2.45
Rot. Bonds7

About 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine

3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine (PubChem CID 111299093) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
PubChem CID111299093
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
SMILESC/N=C(\NCCCOC)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C15H25N3OS/c1-16-15(17-10-5-11-19-3)18(2)12-13-6-8-14(20-4)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,16,17)
InChIKeyNPTYRMMPFOSDHA-UHFFFAOYSA-N
XLogP2.45
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
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'}

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Related Compounds

methyl 5-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]pentanoate
CID 111299071
1-[(3,4-dichlorophenyl)methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 111306199
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine
CID 111294289
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine
CID 111307960
1-[(4-fluorophenyl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-1,2-dimethylguanidine;hydroiodide
CID 111307959
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
1-[(4-ethylphenyl)methyl]-3-[4-(2-methoxyethoxy)butyl]-1,2-dimethylguanidine;hydroiodide
CID 111282956
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111288922
4-[[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111298816
N-[2-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111299283
3-ethyl-2-[3-[2-methoxyethyl(methyl)amino]propyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299116
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299247

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The IUPAC name of 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine (CID 111299093) is 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine.
What is the SMILES notation for 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The canonical SMILES for 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine is C/N=C(\NCCCOC)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine?
The InChIKey is NPTYRMMPFOSDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-16-15(17-10-5-11-19-3)18(2)12-13-6-8-14(20-4)9-7-13/h6-9H,5,10-12H2,1-4H3,(H,16,17).
What are the key properties of 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine?
3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine has a molecular weight of 295.45 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]guanidine is sourced from PubChem (CID 111299093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).