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

C19H29IN4S — CID 111360768

IUPAC1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C19H28N4S.HI/c1-4-20-19(22-13-17-10-6-5-9-15(17)2)21-12-8-7-11-18-23-16(3)14-24-18;/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyXGOIRMMCUACZAL-UHFFFAOYSA-N
MW472.44 g/mol
LogP4.46
Rot. Bonds8

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

1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111360768) has the molecular formula C19H29IN4S and a molecular weight of 472.44 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111360768
Molecular FormulaC19H29IN4S
Molecular Weight472.44 g/mol
Exact Mass472.12
IUPAC Name1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1C)NCCCCc1nc(C)cs1.I
InChIInChI=1S/C19H28N4S.HI/c1-4-20-19(22-13-17-10-6-5-9-15(17)2)21-12-8-7-11-18-23-16(3)14-24-18;/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyXGOIRMMCUACZAL-UHFFFAOYSA-N
XLogP4.46
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 ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(2-methoxyphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111218168
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111903279
1-ethyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375116
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015808
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111879916
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109416921
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111362944
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-ethyl-2-[(3-methylphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111899714
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-ethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111136423
1-butyl-2-[(2-hydroxyphenyl)methyl]-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 71879059

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 111360768) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NCCCCc1nc(C)cs1.I.
What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is XGOIRMMCUACZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.HI/c1-4-20-19(22-13-17-10-6-5-9-15(17)2)21-12-8-7-11-18-23-16(3)14-24-18;/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 472.44 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111360768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).