1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C12H22IN3S — CID 110945219

IUPAC1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1sccc1C.I
InChIInChI=1S/C12H21N3S.HI/c1-5-10(3)15-12(13-4)14-8-11-9(2)6-7-16-11;/h6-7,10H,5,8H2,1-4H3,(H2,13,14,15);1H
InChIKeySYRYIMRAVFIXJM-UHFFFAOYSA-N
MW367.30 g/mol
LogP3.14
Rot. Bonds4

About 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110945219) has the molecular formula C12H22IN3S and a molecular weight of 367.30 g/mol. Its IUPAC name is 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID110945219
Molecular FormulaC12H22IN3S
Molecular Weight367.30 g/mol
Exact Mass367.06
IUPAC Name1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCc1sccc1C.I
InChIInChI=1S/C12H21N3S.HI/c1-5-10(3)15-12(13-4)14-8-11-9(2)6-7-16-11;/h6-7,10H,5,8H2,1-4H3,(H2,13,14,15);1H
InChIKeySYRYIMRAVFIXJM-UHFFFAOYSA-N
XLogP3.14
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 53.14
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-butan-2-yl-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110944271
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893970
1-butan-2-yl-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 110943272
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893338
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704928
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417124
1-butan-2-yl-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111492237
1-butan-2-yl-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110943843
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111893502
1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110945359

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 110945219) is 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is CCC(C)N/C(=N\C)NCc1sccc1C.I.
What is the InChIKey of 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SYRYIMRAVFIXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S.HI/c1-5-10(3)15-12(13-4)14-8-11-9(2)6-7-16-11;/h6-7,10H,5,8H2,1-4H3,(H2,13,14,15);1H.
What are the key properties of 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 367.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110945219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).