2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C18H32IN5OS — CID 111509902

IUPAC2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C18H31N5OS.HI/c1-15-12-20-16(25-15)13-21-17(19-2)22-14-18(6-4-3-5-7-18)23-8-10-24-11-9-23;/h12H,3-11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyFNNLCEORLLICKK-UHFFFAOYSA-N
MW493.46 g/mol
LogP2.77
Rot. Bonds5

About 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111509902) has the molecular formula C18H32IN5OS and a molecular weight of 493.46 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111509902
Molecular FormulaC18H32IN5OS
Molecular Weight493.46 g/mol
Exact Mass493.14
IUPAC Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ncc(C)s1)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C18H31N5OS.HI/c1-15-12-20-16(25-15)13-21-17(19-2)22-14-18(6-4-3-5-7-18)23-8-10-24-11-9-23;/h12H,3-11,13-14H2,1-2H3,(H2,19,21,22);1H
InChIKeyFNNLCEORLLICKK-UHFFFAOYSA-N
XLogP2.77
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.46
LogP ≤ 52.77
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

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111514528
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004466
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111595641
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759829
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111791265
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111966741
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111003158
2-methyl-1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111771490
2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111004365
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111791266
3-[[N'-methyl-N-[(1-morpholin-4-ylcyclohexyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111003658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111509902) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is FNNLCEORLLICKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5OS.HI/c1-15-12-20-16(25-15)13-21-17(19-2)22-14-18(6-4-3-5-7-18)23-8-10-24-11-9-23;/h12H,3-11,13-14H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 493.46 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111509902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).