1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

C12H22IN3S — CID 110967349

IUPAC1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)s1)NC(C)(C)C.I
InChIInChI=1S/C12H21N3S.HI/c1-9-6-7-10(16-9)8-14-11(13-5)15-12(2,3)4;/h6-7H,8H2,1-5H3,(H2,13,14,15);1H
InChIKeySXWVEMJDZQWHJU-UHFFFAOYSA-N
MW367.30 g/mol
LogP3.14
Rot. Bonds2

About 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide

1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110967349) has the molecular formula C12H22IN3S and a molecular weight of 367.30 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID110967349
Molecular FormulaC12H22IN3S
Molecular Weight367.30 g/mol
Exact Mass367.06
IUPAC Name1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)s1)NC(C)(C)C.I
InChIInChI=1S/C12H21N3S.HI/c1-9-6-7-10(16-9)8-14-11(13-5)15-12(2,3)4;/h6-7H,8H2,1-5H3,(H2,13,14,15);1H
InChIKeySXWVEMJDZQWHJU-UHFFFAOYSA-N
XLogP3.14
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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

N-tert-butyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111384902
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898538
2,2-dimethyl-N-[2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111899090
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111609272
1-(2-cyclopropylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111604539
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111710809
1-[(4-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111875709
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420879
N,N-dimethyl-2-[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 119133035
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596
1-cyclobutyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 119154470
1-(2-ethylsulfonylethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898769

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 110967349) is 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C)s1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is SXWVEMJDZQWHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S.HI/c1-9-6-7-10(16-9)8-14-11(13-5)15-12(2,3)4;/h6-7H,8H2,1-5H3,(H2,13,14,15);1H.
What are the key properties of 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 367.30 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110967349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).