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

C17H23BrN4S — CID 109402761

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccncc1C)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C17H23BrN4S/c1-4-20-17(22(3)12-15-5-6-16(18)23-15)21-10-8-14-7-9-19-11-13(14)2/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,20,21)
InChIKeyCGROCHKMMLIPOU-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.85
Rot. Bonds6

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

1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109402761) has the molecular formula C17H23BrN4S and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109402761
Molecular FormulaC17H23BrN4S
Molecular Weight395.37 g/mol
Exact Mass394.08
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccncc1C)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C17H23BrN4S/c1-4-20-17(22(3)12-15-5-6-16(18)23-15)21-10-8-14-7-9-19-11-13(14)2/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,20,21)
InChIKeyCGROCHKMMLIPOU-UHFFFAOYSA-N
XLogP3.85
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
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-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402751
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402001
N-tert-butyl-2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]-methylamino]acetamide
CID 109403038
1-[(5-bromothiophen-2-yl)methyl]-2-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111501256
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111517245
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine
CID 119158049
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-1-methylguanidine
CID 111517244
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111363493
1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-prop-2-enylguanidine
CID 136824011
1-benzyl-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 110951910
1-[(5-bromothiophen-2-yl)methyl]-2-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111517235
N-[(5-bromothiophen-2-yl)methyl]-N-methylpyridine-3-carboxamide
CID 78792336

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109402761) is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is CCN/C(=N\CCc1ccncc1C)N(C)Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is CGROCHKMMLIPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4S/c1-4-20-17(22(3)12-15-5-6-16(18)23-15)21-10-8-14-7-9-19-11-13(14)2/h5-7,9,11H,4,8,10,12H2,1-3H3,(H,20,21).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 395.37 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109402761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).