1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C14H32IN3S — CID 111987490

IUPAC1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCCSC.I
InChIInChI=1S/C14H31N3S.HI/c1-5-13(6-2)12-17-14(15-7-3)16-10-8-9-11-18-4;/h13H,5-12H2,1-4H3,(H2,15,16,17);1H
InChIKeyMXIDNYFVFZJJIH-UHFFFAOYSA-N
MW401.40 g/mol
LogP3.74
Rot. Bonds10

About 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111987490) has the molecular formula C14H32IN3S and a molecular weight of 401.40 g/mol. Its IUPAC name is 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111987490
Molecular FormulaC14H32IN3S
Molecular Weight401.40 g/mol
Exact Mass401.14
IUPAC Name1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)NCCCCSC.I
InChIInChI=1S/C14H31N3S.HI/c1-5-13(6-2)12-17-14(15-7-3)16-10-8-9-11-18-4;/h13H,5-12H2,1-4H3,(H2,15,16,17);1H
InChIKeyMXIDNYFVFZJJIH-UHFFFAOYSA-N
XLogP3.74
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 53.74
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)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-ethyl-3-(4-methylsulfanylbutyl)-2-propylguanidine;hydroiodide
CID 111628817
1-ethyl-2-(2-ethylbutyl)-3-propylguanidine;hydroiodide
CID 111778482
1-[4-(diethylamino)butyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111891560
1-(4-ethoxybutyl)-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111891337
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109492554
1-ethyl-2-(2-ethylbutyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111890994
N-[2-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]ethyl]acetamide
CID 111890753
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627948
ethyl N-[1-[[ethylamino-(4-methylsulfanylbutylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111628637
1-ethyl-3-(4-methylsulfanylbutyl)-2-(3-propan-2-yloxypropyl)guanidine
CID 111626252
2-(4-ethoxybutyl)-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628545

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111987490) is 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)CC)NCCCCSC.I.
What is the InChIKey of 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is MXIDNYFVFZJJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3S.HI/c1-5-13(6-2)12-17-14(15-7-3)16-10-8-9-11-18-4;/h13H,5-12H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 401.40 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-ethylbutyl)-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111987490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).