1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine

C15H19BrN4S — CID 119158049

IUPAC1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine
SMILESC/N=C(/NCCc1ccncc1)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C15H19BrN4S/c1-17-15(19-10-7-12-5-8-18-9-6-12)20(2)11-13-3-4-14(16)21-13/h3-6,8-9H,7,10-11H2,1-2H3,(H,17,19)
InChIKeyQONNSOOWLTXRMU-UHFFFAOYSA-N
MW367.32 g/mol
LogP3.16
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine

1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine (PubChem CID 119158049) has the molecular formula C15H19BrN4S and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine
PubChem CID119158049
Molecular FormulaC15H19BrN4S
Molecular Weight367.32 g/mol
Exact Mass366.05
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine
SMILESC/N=C(/NCCc1ccncc1)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C15H19BrN4S/c1-17-15(19-10-7-12-5-8-18-9-6-12)20(2)11-13-3-4-14(16)21-13/h3-6,8-9H,7,10-11H2,1-2H3,(H,17,19)
InChIKeyQONNSOOWLTXRMU-UHFFFAOYSA-N
XLogP3.16
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 53.16
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-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
CID 111363465
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158046
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402761
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111363478
1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153479
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111517251
N-[(5-bromothiophen-2-yl)methyl]-N-methylpyridine-3-carboxamide
CID 78792336
1-amino-2-methyl-3-(2-pyridin-4-ylethyl)guanidine
CID 116510792
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
2-(5-bromothiophen-2-yl)-N-(pyridin-4-ylmethyl)ethanamine;hydrochloride
CID 115593241
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 111984695
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111293399

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine (CID 119158049) is 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine is C/N=C(/NCCc1ccncc1)N(C)Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine?
The InChIKey is QONNSOOWLTXRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN4S/c1-17-15(19-10-7-12-5-8-18-9-6-12)20(2)11-13-3-4-14(16)21-13/h3-6,8-9H,7,10-11H2,1-2H3,(H,17,19).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine?
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine has a molecular weight of 367.32 g/mol, XLogP of 3.16, 5 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]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine is sourced from PubChem (CID 119158049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).