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

C19H29IN4S — CID 111796968

IUPAC1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)c1ccccc1)NCCc1ncc(C)s1.I
InChIInChI=1S/C19H28N4S.HI/c1-4-16(17-9-7-6-8-10-17)14-23-19(20-5-2)21-12-11-18-22-13-15(3)24-18;/h6-10,13,16H,4-5,11-12,14H2,1-3H3,(H2,20,21,23);1H
InChIKeyNSLVQZQHMLKVIS-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.36
Rot. Bonds8

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

1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide (PubChem CID 111796968) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
PubChem CID111796968
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)c1ccccc1)NCCc1ncc(C)s1.I
InChIInChI=1S/C19H28N4S.HI/c1-4-16(17-9-7-6-8-10-17)14-23-19(20-5-2)21-12-11-18-22-13-15(3)24-18;/h6-10,13,16H,4-5,11-12,14H2,1-3H3,(H2,20,21,23);1H
InChIKeyNSLVQZQHMLKVIS-UHFFFAOYSA-N
XLogP4.36
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 54.36
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-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111795906
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111793490
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
CID 111367986
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111797108
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111790378
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796364
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111987827
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794513
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 109404040
2-[[ethylamino-[2-(5-methyl-1,3-thiazol-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111796881
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794610

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide (CID 111796968) is 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)c1ccccc1)NCCc1ncc(C)s1.I.
What is the InChIKey of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide?
The InChIKey is NSLVQZQHMLKVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-4-16(17-9-7-6-8-10-17)14-23-19(20-5-2)21-12-11-18-22-13-15(3)24-18;/h6-10,13,16H,4-5,11-12,14H2,1-3H3,(H2,20,21,23);1H.
What are the key properties of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide?
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111796968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).