1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

C17H31IN4S — CID 111627945

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C17H30N4S.HI/c1-18-17(19-12-8-9-13-22-4)20-14-16(21(2)3)15-10-6-5-7-11-15;/h5-7,10-11,16H,8-9,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyXILJKBCQBRKPEW-UHFFFAOYSA-N
MW450.43 g/mol
LogP3.22
Rot. Bonds9

About 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide

1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (PubChem CID 111627945) has the molecular formula C17H31IN4S and a molecular weight of 450.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
PubChem CID111627945
Molecular FormulaC17H31IN4S
Molecular Weight450.43 g/mol
Exact Mass450.13
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCSC)NCC(c1ccccc1)N(C)C.I
InChIInChI=1S/C17H30N4S.HI/c1-18-17(19-12-8-9-13-22-4)20-14-16(21(2)3)15-10-6-5-7-11-15;/h5-7,10-11,16H,8-9,12-14H2,1-4H3,(H2,18,19,20);1H
InChIKeyXILJKBCQBRKPEW-UHFFFAOYSA-N
XLogP3.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-butyl-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111151724
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626065
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785314
1-(2,2-diphenylethyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345766
2-methyl-1-[4-(N-methylanilino)butyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627777
1-(3-butoxypropyl)-3-[2-(dimethylamino)-2-phenylethyl]-2-methylguanidine
CID 111238775
2-[2-(dimethylamino)-2-phenylethyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627948
1-[2-(dimethylamino)-2-phenylethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941058
2-methyl-1-(4-methylsulfanylbutyl)-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111629311
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
1-[2-(diethylamino)-2-phenylethyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111010920
1-[2-(dimethylamino)-2-phenylethyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111399738

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide (CID 111627945) is 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCSC)NCC(c1ccccc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
The InChIKey is XILJKBCQBRKPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4S.HI/c1-18-17(19-12-8-9-13-22-4)20-14-16(21(2)3)15-10-6-5-7-11-15;/h5-7,10-11,16H,8-9,12-14H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide?
1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide has a molecular weight of 450.43 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-phenylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111627945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).