2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine

C13H29N3S — CID 111637938

IUPAC2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCC(C)(C)C)NCCSC
InChIInChI=1S/C13H29N3S/c1-6-14-12(16-10-11-17-5)15-9-7-8-13(2,3)4/h6-11H2,1-5H3,(H2,14,15,16)
InChIKeyACONYLGNWOYSBH-UHFFFAOYSA-N
MW259.46 g/mol
LogP2.73
Rot. Bonds7

About 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine

2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111637938) has the molecular formula C13H29N3S and a molecular weight of 259.46 g/mol. Its IUPAC name is 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111637938
Molecular FormulaC13H29N3S
Molecular Weight259.46 g/mol
Exact Mass259.21
IUPAC Name2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCCC(C)(C)C)NCCSC
InChIInChI=1S/C13H29N3S/c1-6-14-12(16-10-11-17-5)15-9-7-8-13(2,3)4/h6-11H2,1-5H3,(H2,14,15,16)
InChIKeyACONYLGNWOYSBH-UHFFFAOYSA-N
XLogP2.73
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.46
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(4,4-dimethylpentyl)-1-ethyl-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-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111637937
2-(4,4-dimethylpentyl)-1,3-diethylguanidine
CID 111444529
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-ethyl-3-(2-methylsulfanylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778682
1-ethyl-2-(3-methoxypropyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 110975570
2-(4-ethoxybutyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344091
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111345889
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-methylsulfanylethyl)guanidine
CID 111343741
1-ethyl-2-(2-methoxyethyl)-3-(2-methylsulfanylethyl)guanidine
CID 110941554
2-[7-(dimethylamino)heptyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111343884
1-ethyl-2-(3-methylbutyl)-3-(2-methylsulfanylethyl)guanidine
CID 110978587
1-(4,4-dimethylpentyl)-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111637964

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine (CID 111637938) is 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine is CCN/C(=N\CCCC(C)(C)C)NCCSC.
What is the InChIKey of 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is ACONYLGNWOYSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3S/c1-6-14-12(16-10-11-17-5)15-9-7-8-13(2,3)4/h6-11H2,1-5H3,(H2,14,15,16).
What are the key properties of 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine?
2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 259.46 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylpentyl)-1-ethyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111637938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).