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

C17H24ClIN4S — CID 111174810

IUPAC1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCc2ccccc2Cl)sc1C.I
InChIInChI=1S/C17H23ClN4S.HI/c1-4-15-12(2)23-16(22-15)9-10-20-17(19-3)21-11-13-7-5-6-8-14(13)18;/h5-8H,4,9-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyPCXQHFGEPOISTP-UHFFFAOYSA-N
MW478.83 g/mol
LogP4.19
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111174810) has the molecular formula C17H24ClIN4S and a molecular weight of 478.83 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111174810
Molecular FormulaC17H24ClIN4S
Molecular Weight478.83 g/mol
Exact Mass478.05
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCc2ccccc2Cl)sc1C.I
InChIInChI=1S/C17H23ClN4S.HI/c1-4-15-12(2)23-16(22-15)9-10-20-17(19-3)21-11-13-7-5-6-8-14(13)18;/h5-8H,4,9-11H2,1-3H3,(H2,19,20,21);1H
InChIKeyPCXQHFGEPOISTP-UHFFFAOYSA-N
XLogP4.19
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.83
LogP ≤ 54.19
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-[(2-ethoxyphenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111881528
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850891
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556697
1-[(3-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111176524
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111357805
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233372
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182713
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349464
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230707
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111846383
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251597

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111174810) is 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NCc2ccccc2Cl)sc1C.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is PCXQHFGEPOISTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4S.HI/c1-4-15-12(2)23-16(22-15)9-10-20-17(19-3)21-11-13-7-5-6-8-14(13)18;/h5-8H,4,9-11H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 478.83 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111174810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).