1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C14H33IN4S — CID 111611751

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCC(C)(C)SC.I
InChIInChI=1S/C14H32N4S.HI/c1-8-12(2)18(6)10-9-16-13(15-5)17-11-14(3,4)19-7;/h12H,8-11H2,1-7H3,(H2,15,16,17);1H
InChIKeySRMDQQASXAQSBP-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.64
Rot. Bonds8

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111611751) has the molecular formula C14H33IN4S and a molecular weight of 416.42 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111611751
Molecular FormulaC14H33IN4S
Molecular Weight416.42 g/mol
Exact Mass416.15
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCC(C)N(C)CCN/C(=N\C)NCC(C)(C)SC.I
InChIInChI=1S/C14H32N4S.HI/c1-8-12(2)18(6)10-9-16-13(15-5)17-11-14(3,4)19-7;/h12H,8-11H2,1-7H3,(H2,15,16,17);1H
InChIKeySRMDQQASXAQSBP-UHFFFAOYSA-N
XLogP2.64
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
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-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611752
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-butyl-2-methylguanidine
CID 111152364
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609522
1-[3-(diethylamino)propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609164
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582700
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylsulfanylethyl)guanidine
CID 111611514
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373328
1-[2-(dimethylamino)-4-methylpentyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611958
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401861
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199961
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylsulfonylethyl)guanidine
CID 111609288
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610729

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111611751) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCC(C)N(C)CCN/C(=N\C)NCC(C)(C)SC.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is SRMDQQASXAQSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H32N4S.HI/c1-8-12(2)18(6)10-9-16-13(15-5)17-11-14(3,4)19-7;/h12H,8-11H2,1-7H3,(H2,15,16,17);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 416.42 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-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111611751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).