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

C13H22BrN3S2 — CID 111609330

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCc1ccc(Br)s1)NCC(C)(C)SC
InChIInChI=1S/C13H22BrN3S2/c1-13(2,18-4)9-17-12(15-3)16-8-7-10-5-6-11(14)19-10/h5-6H,7-9H2,1-4H3,(H2,15,16,17)
InChIKeyNVQJXGQFDICAOB-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.36
Rot. Bonds6

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

1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111609330) has the molecular formula C13H22BrN3S2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111609330
Molecular FormulaC13H22BrN3S2
Molecular Weight364.38 g/mol
Exact Mass363.04
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESC/N=C(/NCCc1ccc(Br)s1)NCC(C)(C)SC
InChIInChI=1S/C13H22BrN3S2/c1-13(2,18-4)9-17-12(15-3)16-8-7-10-5-6-11(14)19-10/h5-6H,7-9H2,1-4H3,(H2,15,16,17)
InChIKeyNVQJXGQFDICAOB-UHFFFAOYSA-N
XLogP3.36
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.36
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'}

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Related Compounds

1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611102
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344113
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111863259
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626225
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999960
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111609272
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609805
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111977591
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123958
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111609933
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610832
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-(2-methylsulfanylethyl)guanidine
CID 111611514

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111609330) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is C/N=C(/NCCc1ccc(Br)s1)NCC(C)(C)SC.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is NVQJXGQFDICAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S2/c1-13(2,18-4)9-17-12(15-3)16-8-7-10-5-6-11(14)19-10/h5-6H,7-9H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 364.38 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111609330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).