1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

C14H26IN3S2 — CID 111609805

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N/C)NCC(C)(C)SC)s1.I
InChIInChI=1S/C14H25N3S2.HI/c1-6-11-7-8-12(19-11)9-16-13(15-4)17-10-14(2,3)18-5;/h7-8H,6,9-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyPOIFJNUATRJQPU-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.74
Rot. Bonds6

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 111609805) has the molecular formula C14H26IN3S2 and a molecular weight of 427.42 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID111609805
Molecular FormulaC14H26IN3S2
Molecular Weight427.42 g/mol
Exact Mass427.06
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N/C)NCC(C)(C)SC)s1.I
InChIInChI=1S/C14H25N3S2.HI/c1-6-11-7-8-12(19-11)9-16-13(15-4)17-10-14(2,3)18-5;/h7-8H,6,9-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyPOIFJNUATRJQPU-UHFFFAOYSA-N
XLogP3.74
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.74
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-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111609272
1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111956817
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609330
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957231
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111896253
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111977591
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611102
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957992
tert-butyl N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884975
tert-butyl N-[3-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887048

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 111609805) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is CCc1ccc(CN/C(=N/C)NCC(C)(C)SC)s1.I.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is POIFJNUATRJQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S2.HI/c1-6-11-7-8-12(19-11)9-16-13(15-4)17-10-14(2,3)18-5;/h7-8H,6,9-10H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 427.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111609805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).