2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C17H27IN4S — CID 111961556

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCSCC2)cc1)NC1CC1C.I
InChIInChI=1S/C17H26N4S.HI/c1-13-11-16(13)20-17(18-2)19-12-14-3-5-15(6-4-14)21-7-9-22-10-8-21;/h3-6,13,16H,7-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyFRZHGAGNQQXVRS-UHFFFAOYSA-N
MW446.40 g/mol
LogP2.93
Rot. Bonds4

About 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111961556) has the molecular formula C17H27IN4S and a molecular weight of 446.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111961556
Molecular FormulaC17H27IN4S
Molecular Weight446.40 g/mol
Exact Mass446.10
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(N2CCSCC2)cc1)NC1CC1C.I
InChIInChI=1S/C17H26N4S.HI/c1-13-11-16(13)20-17(18-2)19-12-14-3-5-15(6-4-14)21-7-9-22-10-8-21;/h3-6,13,16H,7-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyFRZHGAGNQQXVRS-UHFFFAOYSA-N
XLogP2.93
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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

1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961558
2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111227047
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939382
2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111178188
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110987155
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111140475
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111875719
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111174015
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111956897
N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110934083
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111852966

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111961556) is 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCSCC2)cc1)NC1CC1C.I.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FRZHGAGNQQXVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S.HI/c1-13-11-16(13)20-17(18-2)19-12-14-3-5-15(6-4-14)21-7-9-22-10-8-21;/h3-6,13,16H,7-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 446.40 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111961556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).