2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C18H33IN4S — CID 111611507

IUPAC2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCC(C)(C)SC.I
InChIInChI=1S/C18H32N4S.HI/c1-7-19-17(21-14-18(2,3)23-6)20-12-15-10-8-9-11-16(15)13-22(4)5;/h8-11H,7,12-14H2,1-6H3,(H2,19,20,21);1H
InChIKeyGUEHSPGENDNPNB-UHFFFAOYSA-N
MW464.46 g/mol
LogP3.56
Rot. Bonds8

About 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111611507) has the molecular formula C18H33IN4S and a molecular weight of 464.46 g/mol. Its IUPAC name is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111611507
Molecular FormulaC18H33IN4S
Molecular Weight464.46 g/mol
Exact Mass464.15
IUPAC Name2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN(C)C)NCC(C)(C)SC.I
InChIInChI=1S/C18H32N4S.HI/c1-7-19-17(21-14-18(2,3)23-6)20-12-15-10-8-9-11-16(15)13-22(4)5;/h8-11H,7,12-14H2,1-6H3,(H2,19,20,21);1H
InChIKeyGUEHSPGENDNPNB-UHFFFAOYSA-N
XLogP3.56
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607852
1-tert-butyl-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 110966760
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314303
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610469
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-ethylbutyl)guanidine
CID 111891517
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111161689
1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611589
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856002
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216534
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111610487
1-(3-butoxypropyl)-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111239554
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609205

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111611507) is 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)C)NCC(C)(C)SC.I.
What is the InChIKey of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is GUEHSPGENDNPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4S.HI/c1-7-19-17(21-14-18(2,3)23-6)20-12-15-10-8-9-11-16(15)13-22(4)5;/h8-11H,7,12-14H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 464.46 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111611507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).