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

C18H25IN4S2 — CID 111939382

IUPAC2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCSCC2)cc1)NCc1ccsc1.I
InChIInChI=1S/C18H24N4S2.HI/c1-19-18(21-13-16-6-9-24-14-16)20-12-15-2-4-17(5-3-15)22-7-10-23-11-8-22;/h2-6,9,14H,7-8,10-13H2,1H3,(H2,19,20,21);1H
InChIKeyMLCTVQMDXXCNTR-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.78
Rot. Bonds5

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

2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939382) has the molecular formula C18H25IN4S2 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939382
Molecular FormulaC18H25IN4S2
Molecular Weight488.46 g/mol
Exact Mass488.06
IUPAC Name2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(N2CCSCC2)cc1)NCc1ccsc1.I
InChIInChI=1S/C18H24N4S2.HI/c1-19-18(21-13-16-6-9-24-14-16)20-12-15-2-4-17(5-3-15)22-7-10-23-11-8-22;/h2-6,9,14H,7-8,10-13H2,1H3,(H2,19,20,21);1H
InChIKeyMLCTVQMDXXCNTR-UHFFFAOYSA-N
XLogP3.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111178188
2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111227047
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
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111852966
1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111130694
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111902075
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111169293
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111707333

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939382) is 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCSCC2)cc1)NCc1ccsc1.I.
What is the InChIKey of 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is MLCTVQMDXXCNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4S2.HI/c1-19-18(21-13-16-6-9-24-14-16)20-12-15-2-4-17(5-3-15)22-7-10-23-11-8-22;/h2-6,9,14H,7-8,10-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).