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

C17H26IN5S — CID 111194625

IUPAC2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCCc1ccccn1.I
InChIInChI=1S/C17H25N5S.HI/c1-14-13-23-16(22-14)8-4-6-11-20-17(18-2)21-12-9-15-7-3-5-10-19-15;/h3,5,7,10,13H,4,6,8-9,11-12H2,1-2H3,(H2,18,20,21);1H
InChIKeyOJQHIZJSNBMBMB-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.19
Rot. Bonds8

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

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111194625) has the molecular formula C17H26IN5S and a molecular weight of 459.40 g/mol. Its IUPAC name is 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111194625
Molecular FormulaC17H26IN5S
Molecular Weight459.40 g/mol
Exact Mass459.10
IUPAC Name2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCc1nc(C)cs1)NCCc1ccccn1.I
InChIInChI=1S/C17H25N5S.HI/c1-14-13-23-16(22-14)8-4-6-11-20-17(18-2)21-12-9-15-7-3-5-10-19-15;/h3,5,7,10,13H,4,6,8-9,11-12H2,1-2H3,(H2,18,20,21);1H
InChIKeyOJQHIZJSNBMBMB-UHFFFAOYSA-N
XLogP3.19
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111098814
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111174861
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194719
1-(3-methoxypropyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110975999
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111343518
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373831
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111356768
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111964356

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111194625) is 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCCCc1nc(C)cs1)NCCc1ccccn1.I.
What is the InChIKey of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is OJQHIZJSNBMBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S.HI/c1-14-13-23-16(22-14)8-4-6-11-20-17(18-2)21-12-9-15-7-3-5-10-19-15;/h3,5,7,10,13H,4,6,8-9,11-12H2,1-2H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 459.40 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111194625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).