1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C13H24IN3S — CID 111000522

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NC(C)C(C)C.I
InChIInChI=1S/C13H23N3S.HI/c1-5-14-13(16-11(4)10(2)3)15-8-12-6-7-17-9-12;/h6-7,9-11H,5,8H2,1-4H3,(H2,14,15,16);1H
InChIKeyVKJSPXILXPNMRJ-UHFFFAOYSA-N
MW381.33 g/mol
LogP3.47
Rot. Bonds5

About 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111000522) has the molecular formula C13H24IN3S and a molecular weight of 381.33 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111000522
Molecular FormulaC13H24IN3S
Molecular Weight381.33 g/mol
Exact Mass381.07
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NC(C)C(C)C.I
InChIInChI=1S/C13H23N3S.HI/c1-5-14-13(16-11(4)10(2)3)15-8-12-6-7-17-9-12;/h6-7,9-11H,5,8H2,1-4H3,(H2,14,15,16);1H
InChIKeyVKJSPXILXPNMRJ-UHFFFAOYSA-N
XLogP3.47
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
CID 111125859
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-tert-butyl-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 110964445
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001670
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186
1-ethyl-3-(2-methylsulfanylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111343647
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000530
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002486
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111607046
1-[(2,2-dimethylcyclopropyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 119140378
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938870
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111000522) is 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is VKJSPXILXPNMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S.HI/c1-5-14-13(16-11(4)10(2)3)15-8-12-6-7-17-9-12;/h6-7,9-11H,5,8H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 381.33 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111000522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).