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

C16H22ClIN4S — CID 111516956

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C16H21ClN4S.HI/c1-3-18-16(21-11-15-20-10-12(2)22-15)19-8-7-13-5-4-6-14(17)9-13;/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,18,19,21);1H
InChIKeyASXNMZONIWQWTK-UHFFFAOYSA-N
MW464.80 g/mol
LogP4.02
Rot. Bonds6

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

1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111516956) has the molecular formula C16H22ClIN4S and a molecular weight of 464.80 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111516956
Molecular FormulaC16H22ClIN4S
Molecular Weight464.80 g/mol
Exact Mass464.03
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCc1cccc(Cl)c1.I
InChIInChI=1S/C16H21ClN4S.HI/c1-3-18-16(21-11-15-20-10-12(2)22-15)19-8-7-13-5-4-6-14(17)9-13;/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,18,19,21);1H
InChIKeyASXNMZONIWQWTK-UHFFFAOYSA-N
XLogP4.02
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.80
LogP ≤ 54.02
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-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516922
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111793442
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111536220
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-phenylmethoxybutyl)guanidine;hydroiodide
CID 111523020
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111832901
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522453
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970323
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523553
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794513

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111516956) is 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is ASXNMZONIWQWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4S.HI/c1-3-18-16(21-11-15-20-10-12(2)22-15)19-8-7-13-5-4-6-14(17)9-13;/h4-6,9-10H,3,7-8,11H2,1-2H3,(H2,18,19,21);1H.
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.80 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111516956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).