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

C16H30IN5OS — CID 111090626

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)NCCN1CCOCC1.I
InChIInChI=1S/C16H29N5OS.HI/c1-13(2)15-20-14(12-23-15)4-5-18-16(17-3)19-6-7-21-8-10-22-11-9-21;/h12-13H,4-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyPNEQZGJDMIAGNK-UHFFFAOYSA-N
MW467.42 g/mol
LogP1.92
Rot. Bonds7

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

2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111090626) has the molecular formula C16H30IN5OS and a molecular weight of 467.42 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111090626
Molecular FormulaC16H30IN5OS
Molecular Weight467.42 g/mol
Exact Mass467.12
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C(C)C)n1)NCCN1CCOCC1.I
InChIInChI=1S/C16H29N5OS.HI/c1-13(2)15-20-14(12-23-15)4-5-18-16(17-3)19-6-7-21-8-10-22-11-9-21;/h12-13H,4-11H2,1-3H3,(H2,17,18,19);1H
InChIKeyPNEQZGJDMIAGNK-UHFFFAOYSA-N
XLogP1.92
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111090723
1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111309165
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111611427
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111958048
1-(2-ethoxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111897013
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111354218
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931291
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111361618
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111576122
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243463
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111971298
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932501

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111090626) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C(C)C)n1)NCCN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PNEQZGJDMIAGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5OS.HI/c1-13(2)15-20-14(12-23-15)4-5-18-16(17-3)19-6-7-21-8-10-22-11-9-21;/h12-13H,4-11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111090626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).