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

C15H33IN4S — CID 111610225

IUPAC1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C15H32N4S.HI/c1-7-16-14(18-11-15(2,3)20-6)17-10-13(19(4)5)12-8-9-12;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyYNCUBOAYTQEWAZ-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.64
Rot. Bonds8

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

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111610225) has the molecular formula C15H33IN4S and a molecular weight of 428.43 g/mol. Its IUPAC name is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111610225
Molecular FormulaC15H33IN4S
Molecular Weight428.43 g/mol
Exact Mass428.15
IUPAC Name1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCC(C1CC1)N(C)C.I
InChIInChI=1S/C15H32N4S.HI/c1-7-16-14(18-11-15(2,3)20-6)17-10-13(19(4)5)12-8-9-12;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H
InChIKeyYNCUBOAYTQEWAZ-UHFFFAOYSA-N
XLogP2.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.64
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

1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655935
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660452
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine
CID 109469115
3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111609393
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610322
1-ethyl-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609238
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930809
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-cyclohexyl-2-(dimethylamino)ethyl]-3-ethylguanidine;hydroiodide
CID 111593076
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111609351
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938826
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111022063
1-ethyl-3-(2-methylcyclopropyl)-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611968

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111610225) is 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCC(C1CC1)N(C)C.I.
What is the InChIKey of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is YNCUBOAYTQEWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4S.HI/c1-7-16-14(18-11-15(2,3)20-6)17-10-13(19(4)5)12-8-9-12;/h12-13H,7-11H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 428.43 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111610225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).