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

C21H35IN4OS — CID 111283192

IUPAC1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCC2(N3CCOCC3)CCSC2)cc1.I
InChIInChI=1S/C21H34N4OS.HI/c1-4-18-5-7-19(8-6-18)15-24(3)20(22-2)23-16-21(9-14-27-17-21)25-10-12-26-13-11-25;/h5-8H,4,9-17H2,1-3H3,(H,22,23);1H
InChIKeyRCKMNFQHJKDVPS-UHFFFAOYSA-N
MW518.51 g/mol
LogP3.08
Rot. Bonds6

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

1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111283192) has the molecular formula C21H35IN4OS and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111283192
Molecular FormulaC21H35IN4OS
Molecular Weight518.51 g/mol
Exact Mass518.16
IUPAC Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCC2(N3CCOCC3)CCSC2)cc1.I
InChIInChI=1S/C21H34N4OS.HI/c1-4-18-5-7-19(8-6-18)15-24(3)20(22-2)23-16-21(9-14-27-17-21)25-10-12-26-13-11-25;/h5-8H,4,9-17H2,1-3H3,(H,22,23);1H
InChIKeyRCKMNFQHJKDVPS-UHFFFAOYSA-N
XLogP3.08
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
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

1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111294830
1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109497943
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111275570
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111718991
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
N,N-dimethyl-1-[[[N'-methyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide
CID 111571579
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111355498
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111390262
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111660194

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111283192) is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is CCc1ccc(CN(C)/C(=N\C)NCC2(N3CCOCC3)CCSC2)cc1.I.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is RCKMNFQHJKDVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS.HI/c1-4-18-5-7-19(8-6-18)15-24(3)20(22-2)23-16-21(9-14-27-17-21)25-10-12-26-13-11-25;/h5-8H,4,9-17H2,1-3H3,(H,22,23);1H.
What are the key properties of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 518.51 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111283192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).