2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide

C18H27IN4S — CID 111343518

IUPAC2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)cs1)NCC(C)c1ccccc1.I
InChIInChI=1S/C18H26N4S.HI/c1-14(16-8-5-4-6-9-16)12-21-18(19-3)20-11-7-10-17-22-15(2)13-23-17;/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyGZLBVVZOFXQXTA-UHFFFAOYSA-N
MW458.41 g/mol
LogP3.97
Rot. Bonds7

About 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide

2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide (PubChem CID 111343518) has the molecular formula C18H27IN4S and a molecular weight of 458.41 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
PubChem CID111343518
Molecular FormulaC18H27IN4S
Molecular Weight458.41 g/mol
Exact Mass458.10
IUPAC Name2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1nc(C)cs1)NCC(C)c1ccccc1.I
InChIInChI=1S/C18H26N4S.HI/c1-14(16-8-5-4-6-9-16)12-21-18(19-3)20-11-7-10-17-22-15(2)13-23-17;/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyGZLBVVZOFXQXTA-UHFFFAOYSA-N
XLogP3.97
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.41
LogP ≤ 53.97
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

2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373831
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylethyl)guanidine
CID 111135277
1-(2-methoxyethyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110941757
1-(2-ethylbutyl)-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111891056
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111680751
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372973
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856126
1-[2-(2-fluorophenoxy)propyl]-2-methyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111684014
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194625
1-(3-ethoxypropyl)-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111225048
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111356768

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide (CID 111343518) is 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)cs1)NCC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
The InChIKey is GZLBVVZOFXQXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4S.HI/c1-14(16-8-5-4-6-9-16)12-21-18(19-3)20-11-7-10-17-22-15(2)13-23-17;/h4-6,8-9,13-14H,7,10-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide has a molecular weight of 458.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-3-(2-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111343518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).