2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C14H30IN3OS — CID 111401840

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCCCOCC(C)C.I
InChIInChI=1S/C14H29N3OS.HI/c1-5-10-19-11-8-17-14(15-4)16-7-6-9-18-12-13(2)3;/h5,13H,1,6-12H2,2-4H3,(H2,15,16,17);1H
InChIKeyZLJKXVQAOGFQCM-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.75
Rot. Bonds11

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111401840) has the molecular formula C14H30IN3OS and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111401840
Molecular FormulaC14H30IN3OS
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCCCOCC(C)C.I
InChIInChI=1S/C14H29N3OS.HI/c1-5-10-19-11-8-17-14(15-4)16-7-6-9-18-12-13(2)3;/h5,13H,1,6-12H2,2-4H3,(H2,15,16,17);1H
InChIKeyZLJKXVQAOGFQCM-UHFFFAOYSA-N
XLogP2.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide 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

1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111151269
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-propylguanidine
CID 111225563
1-hexyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111161882
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111692531
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111400524
1-(2-cyclopropylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111604861
1-cyclopropyl-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 75511893
1-(2-ethylsulfonylethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401893
3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111400456
N,N-dimethyl-3-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111401212
1-(3-cyclohexyloxypropyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111398059
1-[2-(cyclopropylmethoxy)ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111768537

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111401840) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N\C)NCCCOCC(C)C.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is ZLJKXVQAOGFQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS.HI/c1-5-10-19-11-8-17-14(15-4)16-7-6-9-18-12-13(2)3;/h5,13H,1,6-12H2,2-4H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 415.39 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111401840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).