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

C16H24IN5S — CID 111932863

IUPAC1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1csc(C)n1)NCCc1cccnc1.I
InChIInChI=1S/C16H23N5S.HI/c1-3-18-16(19-9-6-14-5-4-8-17-11-14)20-10-7-15-12-22-13(2)21-15;/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyCNFMZVPSAUOAPK-UHFFFAOYSA-N
MW445.37 g/mol
LogP2.80
Rot. Bonds7

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

1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (PubChem CID 111932863) has the molecular formula C16H24IN5S and a molecular weight of 445.37 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
PubChem CID111932863
Molecular FormulaC16H24IN5S
Molecular Weight445.37 g/mol
Exact Mass445.08
IUPAC Name1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1csc(C)n1)NCCc1cccnc1.I
InChIInChI=1S/C16H23N5S.HI/c1-3-18-16(19-9-6-14-5-4-8-17-11-14)20-10-7-15-12-22-13(2)21-15;/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyCNFMZVPSAUOAPK-UHFFFAOYSA-N
XLogP2.80
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.37
LogP ≤ 52.80
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-(3-methyl-4-pyridinyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109406808
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111170434
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-naphthalen-2-ylethyl)guanidine
CID 111933421
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111933937
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969
1-ethyl-3-[2-[4-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932451
1-ethyl-2-(3-phenylpropyl)-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111200249
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[2-(3-chlorophenyl)ethyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111358554
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111863283
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933243

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide (CID 111932863) is 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1csc(C)n1)NCCc1cccnc1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
The InChIKey is CNFMZVPSAUOAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5S.HI/c1-3-18-16(19-9-6-14-5-4-8-17-11-14)20-10-7-15-12-22-13(2)21-15;/h4-5,8,11-12H,3,6-7,9-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide has a molecular weight of 445.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111932863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).