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

C12H21BrIN3S2 — CID 119141200

IUPAC1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1csc(Br)c1)NCC(C)(C)SC.I
InChIInChI=1S/C12H20BrN3S2.HI/c1-12(2,17-4)8-16-11(14-3)15-6-9-5-10(13)18-7-9;/h5,7H,6,8H2,1-4H3,(H2,14,15,16);1H
InChIKeyBGSNTMSOILTQAQ-UHFFFAOYSA-N
MW478.26 g/mol
LogP3.94
Rot. Bonds5

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

1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 119141200) has the molecular formula C12H21BrIN3S2 and a molecular weight of 478.26 g/mol. Its IUPAC name is 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID119141200
Molecular FormulaC12H21BrIN3S2
Molecular Weight478.26 g/mol
Exact Mass476.94
IUPAC Name1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1csc(Br)c1)NCC(C)(C)SC.I
InChIInChI=1S/C12H20BrN3S2.HI/c1-12(2,17-4)8-16-11(14-3)15-6-9-5-10(13)18-7-9;/h5,7H,6,8H2,1-4H3,(H2,14,15,16);1H
InChIKeyBGSNTMSOILTQAQ-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.26
LogP ≤ 53.94
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-[(4-bromophenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111977591
4-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111609181
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111609965
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609805
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609330
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111611926
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611206
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111609272
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609933
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111609761
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610824

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide (CID 119141200) is 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is C/N=C(/NCc1csc(Br)c1)NCC(C)(C)SC.I.
What is the InChIKey of 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is BGSNTMSOILTQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S2.HI/c1-12(2,17-4)8-16-11(14-3)15-6-9-5-10(13)18-7-9;/h5,7H,6,8H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 478.26 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-3-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 119141200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).