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

C17H25IN4S — CID 110950081

IUPAC1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1csc(C)n1)NC(C)c1ccccc1.I
InChIInChI=1S/C17H24N4S.HI/c1-4-18-17(19-11-10-16-12-22-14(3)21-16)20-13(2)15-8-6-5-7-9-15;/h5-9,12-13H,4,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyAHKHGRKGWNHOBN-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.93
Rot. Bonds6

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

1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110950081) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110950081
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1csc(C)n1)NC(C)c1ccccc1.I
InChIInChI=1S/C17H24N4S.HI/c1-4-18-17(19-11-10-16-12-22-14(3)21-16)20-13(2)15-8-6-5-7-9-15;/h5-9,12-13H,4,10-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyAHKHGRKGWNHOBN-UHFFFAOYSA-N
XLogP3.93
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.93
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-ethyl-3-(3-methylbutan-2-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111002765
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111343228
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111343229
1-ethyl-3-(1-phenylethyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111545655
1-ethyl-2-[2-(6-methyl-3-pyridinyl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 111545744
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
CID 111367986
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933243
1-ethyl-2-(2-methoxy-2-phenylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111875782
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-naphthalen-2-ylethyl)guanidine
CID 111933421
1-cyclopropyl-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110989379
1-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947847
1-ethyl-3-(1-phenylethyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 110949760

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110950081) is 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide is CCN/C(=N\CCc1csc(C)n1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is AHKHGRKGWNHOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-4-18-17(19-11-10-16-12-22-14(3)21-16)20-13(2)15-8-6-5-7-9-15;/h5-9,12-13H,4,10-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide?
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110950081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).