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

C18H27IN4S — CID 111090512

IUPAC2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCCc1nc(CC/N=C(\N)Nc2cccc(C(C)C)c2)sc1C.I
InChIInChI=1S/C18H26N4S.HI/c1-5-16-13(4)23-17(22-16)9-10-20-18(19)21-15-8-6-7-14(11-15)12(2)3;/h6-8,11-12H,5,9-10H2,1-4H3,(H3,19,20,21);1H
InChIKeyZUGJRIOESHIHCK-UHFFFAOYSA-N
MW458.41 g/mol
LogP4.72
Rot. Bonds6

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

2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (PubChem CID 111090512) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
PubChem CID111090512
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
SMILESCCc1nc(CC/N=C(\N)Nc2cccc(C(C)C)c2)sc1C.I
InChIInChI=1S/C18H26N4S.HI/c1-5-16-13(4)23-17(22-16)9-10-20-18(19)21-15-8-6-7-14(11-15)12(2)3;/h6-8,11-12H,5,9-10H2,1-4H3,(H3,19,20,21);1H
InChIKeyZUGJRIOESHIHCK-UHFFFAOYSA-N
XLogP4.72
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 54.72
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
1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111090472
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111091225
2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111095193
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111817470
2-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111078311
N-[4-[2-[[amino-(3-propan-2-ylanilino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111086256
2-(2-ethylsulfonylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111100417
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111089161
ethyl 4-[[amino-(3-propan-2-ylanilino)methylidene]amino]butanoate
CID 111025644
2-(2-cyclopropylethyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111814614

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide (CID 111090512) is 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is CCc1nc(CC/N=C(\N)Nc2cccc(C(C)C)c2)sc1C.I.
What is the InChIKey of 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
The InChIKey is ZUGJRIOESHIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-5-16-13(4)23-17(22-16)9-10-20-18(19)21-15-8-6-7-14(11-15)12(2)3;/h6-8,11-12H,5,9-10H2,1-4H3,(H3,19,20,21);1H.
What are the key properties of 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide?
2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111090512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).