2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C17H31IN4S — CID 111610469

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)NCC(C)(C)SC.I
InChIInChI=1S/C17H30N4S.HI/c1-7-18-16(20-13-17(2,3)22-6)19-12-14-8-10-15(11-9-14)21(4)5;/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyKGTQYLVEHZAGBQ-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.57
Rot. Bonds7

About 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111610469) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111610469
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N(C)C)cc1)NCC(C)(C)SC.I
InChIInChI=1S/C17H30N4S.HI/c1-7-18-16(20-13-17(2,3)22-6)19-12-14-8-10-15(11-9-14)21(4)5;/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20);1H
InChIKeyKGTQYLVEHZAGBQ-UHFFFAOYSA-N
XLogP3.57
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.57
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

2-[[4-(dimethylamino)phenyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110913807
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine
CID 111606575
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609773
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609176
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611507
N-butan-2-yl-4-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111611001
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
N-ethyl-3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111610585
1-ethyl-2-(furan-2-ylmethyl)-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611589
2-[[4-(dimethylamino)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111224328
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111610487

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111610469) is 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(C)C)cc1)NCC(C)(C)SC.I.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is KGTQYLVEHZAGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-7-18-16(20-13-17(2,3)22-6)19-12-14-8-10-15(11-9-14)21(4)5;/h8-11H,7,12-13H2,1-6H3,(H2,18,19,20);1H.
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111610469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).