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

C14H26IN3S — CID 110979472

IUPAC1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCC(C)C.I
InChIInChI=1S/C14H25N3S.HI/c1-5-15-14(16-9-8-11(2)3)17-10-13-7-6-12(4)18-13;/h6-7,11H,5,8-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyWGRZPLWDVDUITF-UHFFFAOYSA-N
MW395.35 g/mol
LogP3.78
Rot. Bonds6

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

1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110979472) has the molecular formula C14H26IN3S and a molecular weight of 395.35 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID110979472
Molecular FormulaC14H26IN3S
Molecular Weight395.35 g/mol
Exact Mass395.09
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCC(C)C.I
InChIInChI=1S/C14H25N3S.HI/c1-5-15-14(16-9-8-11(2)3)17-10-13-7-6-12(4)18-13;/h6-7,11H,5,8-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyWGRZPLWDVDUITF-UHFFFAOYSA-N
XLogP3.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111665158
propan-2-yl 3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111897504
1-ethyl-3-(3-methylbutyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110977063
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898979
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898430
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110983173
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111693170
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898340
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194293
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554283
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(1-phenylethyl)guanidine
CID 110950242

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 110979472) is 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is WGRZPLWDVDUITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S.HI/c1-5-15-14(16-9-8-11(2)3)17-10-13-7-6-12(4)18-13;/h6-7,11H,5,8-10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 395.35 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110979472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).