1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C15H23IN4S2 — CID 111898340

IUPAC1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCc1csc(C)n1.I
InChIInChI=1S/C15H22N4S2.HI/c1-4-16-15(18-9-14-6-5-11(2)21-14)17-8-7-13-10-20-12(3)19-13;/h5-6,10H,4,7-9H2,1-3H3,(H2,16,17,18);1H
InChIKeyXSYNUHNTOJZYKB-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.74
Rot. Bonds6

About 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111898340) has the molecular formula C15H23IN4S2 and a molecular weight of 450.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111898340
Molecular FormulaC15H23IN4S2
Molecular Weight450.42 g/mol
Exact Mass450.04
IUPAC Name1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCc1csc(C)n1.I
InChIInChI=1S/C15H22N4S2.HI/c1-4-16-15(18-9-14-6-5-11(2)21-14)17-8-7-13-10-20-12(3)19-13;/h5-6,10H,4,7-9H2,1-3H3,(H2,16,17,18);1H
InChIKeyXSYNUHNTOJZYKB-UHFFFAOYSA-N
XLogP3.74
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111863283
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194293
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-propyl-2-(thiophen-2-ylmethyl)guanidine
CID 75535415
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934457
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111580521
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969
1-ethyl-2-(1H-indol-2-ylmethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933082

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111898340) is 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)s1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is XSYNUHNTOJZYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4S2.HI/c1-4-16-15(18-9-14-6-5-11(2)21-14)17-8-7-13-10-20-12(3)19-13;/h5-6,10H,4,7-9H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 450.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).