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

C11H18BrN3S2 — CID 111344113

IUPAC1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCc1ccc(Br)s1
InChIInChI=1S/C11H18BrN3S2/c1-13-11(15-7-8-16-2)14-6-5-9-3-4-10(12)17-9/h3-4H,5-8H2,1-2H3,(H2,13,14,15)
InChIKeyDTXPIQGQKDIGPR-UHFFFAOYSA-N
MW336.32 g/mol
LogP2.58
Rot. Bonds6

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

1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111344113) has the molecular formula C11H18BrN3S2 and a molecular weight of 336.32 g/mol. Its IUPAC name is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111344113
Molecular FormulaC11H18BrN3S2
Molecular Weight336.32 g/mol
Exact Mass335.01
IUPAC Name1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NCCc1ccc(Br)s1
InChIInChI=1S/C11H18BrN3S2/c1-13-11(15-7-8-16-2)14-6-5-9-3-4-10(12)17-9/h3-4H,5-8H2,1-2H3,(H2,13,14,15)
InChIKeyDTXPIQGQKDIGPR-UHFFFAOYSA-N
XLogP2.58
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609330
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626768
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111863259
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999960
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123958
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111533779
1-[2-(5-bromothiophen-2-yl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111863294
1-[(4-chlorophenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111131350
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111551733
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111863280
1-[(5-bromothiophen-2-yl)methyl]-3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylguanidine
CID 111563242

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111344113) is 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NCCc1ccc(Br)s1.
What is the InChIKey of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is DTXPIQGQKDIGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrN3S2/c1-13-11(15-7-8-16-2)14-6-5-9-3-4-10(12)17-9/h3-4H,5-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 336.32 g/mol, XLogP of 2.58, 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-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111344113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).