1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

C12H20BrN3S2 — CID 111626768

IUPAC1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccc(Br)s1
InChIInChI=1S/C12H20BrN3S2/c1-14-12(15-7-3-4-8-17-2)16-9-10-5-6-11(13)18-10/h5-6H,3-4,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyLSBPYAYPHVTHIP-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.32
Rot. Bonds7

About 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine

1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111626768) has the molecular formula C12H20BrN3S2 and a molecular weight of 350.35 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111626768
Molecular FormulaC12H20BrN3S2
Molecular Weight350.35 g/mol
Exact Mass349.03
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccc(Br)s1
InChIInChI=1S/C12H20BrN3S2/c1-14-12(15-7-3-4-8-17-2)16-9-10-5-6-11(13)18-10/h5-6H,3-4,7-9H2,1-2H3,(H2,14,15,16)
InChIKeyLSBPYAYPHVTHIP-UHFFFAOYSA-N
XLogP3.32
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.32
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-methylsulfanylethyl)guanidine
CID 111344113
1-[(5-bromothiophen-2-yl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110975673
N-[(5-bromothiophen-2-yl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923022
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015
2-methyl-1-[(3-methylphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111627178
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
tert-butyl N-[2-[[N-[(5-bromothiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111883485
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415172
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109403995
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126000
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-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine (CID 111626768) is 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is C/N=C(\NCCCCSC)NCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is LSBPYAYPHVTHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S2/c1-14-12(15-7-3-4-8-17-2)16-9-10-5-6-11(13)18-10/h5-6H,3-4,7-9H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine?
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 350.35 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111626768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).