1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine

C16H17BrN4S — CID 111363465

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccc(C#N)cc1)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C16H17BrN4S/c1-19-16(21(2)11-14-7-8-15(17)22-14)20-10-13-5-3-12(9-18)4-6-13/h3-8H,10-11H2,1-2H3,(H,19,20)
InChIKeyRGXPUDMLWWSGHJ-UHFFFAOYSA-N
MW377.31 g/mol
LogP3.59
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine

1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine (PubChem CID 111363465) has the molecular formula C16H17BrN4S and a molecular weight of 377.31 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
PubChem CID111363465
Molecular FormulaC16H17BrN4S
Molecular Weight377.31 g/mol
Exact Mass376.04
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCc1ccc(C#N)cc1)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C16H17BrN4S/c1-19-16(21(2)11-14-7-8-15(17)22-14)20-10-13-5-3-12(9-18)4-6-13/h3-8H,10-11H2,1-2H3,(H,19,20)
InChIKeyRGXPUDMLWWSGHJ-UHFFFAOYSA-N
XLogP3.59
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.59
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

3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine
CID 119158049
3-[(4-cyanophenyl)methyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2-dimethylguanidine
CID 111368033
4-[(5-bromothiophen-2-yl)methyl]-N-[(4-cyanophenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111361029
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111363478
1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957084
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158046
N-[(5-bromothiophen-2-yl)methyl]-4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 31792131
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
3-[(5-bromothiophen-2-yl)methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111241217
4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
CID 115127299

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine (CID 111363465) is 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine is C/N=C(/NCc1ccc(C#N)cc1)N(C)Cc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine?
The InChIKey is RGXPUDMLWWSGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4S/c1-19-16(21(2)11-14-7-8-15(17)22-14)20-10-13-5-3-12(9-18)4-6-13/h3-8H,10-11H2,1-2H3,(H,19,20).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine?
1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine has a molecular weight of 377.31 g/mol, XLogP of 3.59, 4 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-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111363465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).