1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C15H27IN4S — CID 111898778

IUPAC1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)NCc1ccc(C)s1)C1CC1.I
InChIInChI=1S/C15H26N4S.HI/c1-4-19(13-6-7-13)10-9-17-15(16-3)18-11-14-8-5-12(2)20-14;/h5,8,13H,4,6-7,9-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyMKSFGJDZZJHQBY-UHFFFAOYSA-N
MW422.38 g/mol
LogP2.82
Rot. Bonds7

About 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898778) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898778
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN(CCN/C(=N\C)NCc1ccc(C)s1)C1CC1.I
InChIInChI=1S/C15H26N4S.HI/c1-4-19(13-6-7-13)10-9-17-15(16-3)18-11-14-8-5-12(2)20-14;/h5,8,13H,4,6-7,9-11H2,1-3H3,(H2,16,17,18);1H
InChIKeyMKSFGJDZZJHQBY-UHFFFAOYSA-N
XLogP2.82
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[cyclopropyl(2-methoxyethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899058
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534091
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 56801277
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956464
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999435
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134879
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374836
2-cyclopentyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111899092
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
1-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899155

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898778) is 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN(CCN/C(=N\C)NCc1ccc(C)s1)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is MKSFGJDZZJHQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-4-19(13-6-7-13)10-9-17-15(16-3)18-11-14-8-5-12(2)20-14;/h5,8,13H,4,6-7,9-11H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(ethyl)amino]ethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).