2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

C19H31IN4OS — CID 110947889

IUPAC2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(N2CCOCC2)CCSC1)NC(C)c1ccccc1.I
InChIInChI=1S/C19H30N4OS.HI/c1-16(17-6-4-3-5-7-17)22-18(20-2)21-14-19(8-13-25-15-19)23-9-11-24-12-10-23;/h3-7,16H,8-15H2,1-2H3,(H2,20,21,22);1H
InChIKeySNFGSSAKKLVYQZ-UHFFFAOYSA-N
MW490.46 g/mol
LogP2.74
Rot. Bonds5

About 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide

2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110947889) has the molecular formula C19H31IN4OS and a molecular weight of 490.46 g/mol. Its IUPAC name is 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110947889
Molecular FormulaC19H31IN4OS
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC Name2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC1(N2CCOCC2)CCSC1)NC(C)c1ccccc1.I
InChIInChI=1S/C19H30N4OS.HI/c1-16(17-6-4-3-5-7-17)22-18(20-2)21-14-19(8-13-25-15-19)23-9-11-24-12-10-23;/h3-7,16H,8-15H2,1-2H3,(H2,20,21,22);1H
InChIKeySNFGSSAKKLVYQZ-UHFFFAOYSA-N
XLogP2.74
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3-methylphenyl)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111660194
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111718991
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111390262
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111686135
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111355498
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
1-(2,3-dihydro-1H-inden-1-ylmethyl)-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 119140323
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267912
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109417317

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide (CID 110947889) is 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCC1(N2CCOCC2)CCSC1)NC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is SNFGSSAKKLVYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS.HI/c1-16(17-6-4-3-5-7-17)22-18(20-2)21-14-19(8-13-25-15-19)23-9-11-24-12-10-23;/h3-7,16H,8-15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide?
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 490.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110947889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).