1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

C19H30IN5S — CID 111626337

IUPAC1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCNc1ccc2ccccc2n1.I
InChIInChI=1S/C19H29N5S.HI/c1-3-20-19(22-12-6-7-15-25-2)23-14-13-21-18-11-10-16-8-4-5-9-17(16)24-18;/h4-5,8-11H,3,6-7,12-15H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyJBGIBEBSYMRSAW-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.96
Rot. Bonds10

About 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 111626337) has the molecular formula C19H30IN5S and a molecular weight of 487.46 g/mol. Its IUPAC name is 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID111626337
Molecular FormulaC19H30IN5S
Molecular Weight487.46 g/mol
Exact Mass487.13
IUPAC Name1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCCNc1ccc2ccccc2n1.I
InChIInChI=1S/C19H29N5S.HI/c1-3-20-19(22-12-6-7-15-25-2)23-14-13-21-18-11-10-16-8-4-5-9-17(16)24-18;/h4-5,8-11H,3,6-7,12-15H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyJBGIBEBSYMRSAW-UHFFFAOYSA-N
XLogP3.96
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]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-2-(3-pyrazol-1-ylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111904492
1,3-diethyl-2-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 110926423
1-ethyl-2-(2-morpholin-4-ylethyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111187072
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111605332
1-ethyl-3-[2-(quinolin-2-ylamino)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257215
N-tert-butyl-2-[[ethylamino-[2-(quinolin-2-ylamino)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111382928
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111705388
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111313175
1-[2-(benzenesulfonamido)ethyl]-3-ethyl-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626859
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626502
3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111626533

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 111626337) is 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCSC)NCCNc1ccc2ccccc2n1.I.
What is the InChIKey of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is JBGIBEBSYMRSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5S.HI/c1-3-20-19(22-12-6-7-15-25-2)23-14-13-21-18-11-10-16-8-4-5-9-17(16)24-18;/h4-5,8-11H,3,6-7,12-15H2,1-2H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 487.46 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111626337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).