2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C15H27IN4O2S — CID 111407572

IUPAC2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1scnc1C.I
InChIInChI=1S/C15H26N4O2S.HI/c1-12-14(22-11-19-12)9-18-15(16-2)17-6-4-7-20-10-13-5-3-8-21-13;/h11,13H,3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyPAMYCRGVLPWTQX-UHFFFAOYSA-N
MW454.38 g/mol
LogP2.32
Rot. Bonds8

About 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407572) has the molecular formula C15H27IN4O2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111407572
Molecular FormulaC15H27IN4O2S
Molecular Weight454.38 g/mol
Exact Mass454.09
IUPAC Name2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCc1scnc1C.I
InChIInChI=1S/C15H26N4O2S.HI/c1-12-14(22-11-19-12)9-18-15(16-2)17-6-4-7-20-10-13-5-3-8-21-13;/h11,13H,3-10H2,1-2H3,(H2,16,17,18);1H
InChIKeyPAMYCRGVLPWTQX-UHFFFAOYSA-N
XLogP2.32
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111519278
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276800
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111788851
1-(3-methoxypropyl)-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 110976101
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111788852
1-[(4-bromophenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111750044
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111590220
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409233
2-methyl-1-[2-(oxolan-2-ylmethoxy)ethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783436
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407536
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111408019

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407572) is 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCc1scnc1C.I.
What is the InChIKey of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is PAMYCRGVLPWTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S.HI/c1-12-14(22-11-19-12)9-18-15(16-2)17-6-4-7-20-10-13-5-3-8-21-13;/h11,13H,3-10H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 454.38 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).