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

C17H25IN4S — CID 111090472

IUPAC1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCc1nc(CC/N=C(\N)Nc2cc(C)cc(C)c2)sc1C.I
InChIInChI=1S/C17H24N4S.HI/c1-5-15-13(4)22-16(21-15)6-7-19-17(18)20-14-9-11(2)8-12(3)10-14;/h8-10H,5-7H2,1-4H3,(H3,18,19,20);1H
InChIKeyDNIODEBMUVFWKH-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.22
Rot. Bonds5

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

1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111090472) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111090472
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCCc1nc(CC/N=C(\N)Nc2cc(C)cc(C)c2)sc1C.I
InChIInChI=1S/C17H24N4S.HI/c1-5-15-13(4)22-16(21-15)6-7-19-17(18)20-14-9-11(2)8-12(3)10-14;/h8-10H,5-7H2,1-4H3,(H3,18,19,20);1H
InChIKeyDNIODEBMUVFWKH-UHFFFAOYSA-N
XLogP4.22
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.22
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

2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111090498
2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine
CID 111090499
2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111090512
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
1-tert-butyl-3-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110965609
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111024765
1-(3,5-dimethylphenyl)-2-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032052
1-(3,5-dimethylphenyl)-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111806552
1-(3,5-dimethylphenyl)-2-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111093466
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111033680
1-(3,5-dimethylphenyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111042590
1-(3,5-dimethylphenyl)-2-[2-[ethyl(methyl)amino]ethyl]guanidine
CID 111085735

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide (CID 111090472) is 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is CCc1nc(CC/N=C(\N)Nc2cc(C)cc(C)c2)sc1C.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is DNIODEBMUVFWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-5-15-13(4)22-16(21-15)6-7-19-17(18)20-14-9-11(2)8-12(3)10-14;/h8-10H,5-7H2,1-4H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111090472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).