2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine

C14H16BrN3S — CID 111068721

IUPAC2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cc(Br)cs2)cc1C
InChIInChI=1S/C14H16BrN3S/c1-9-3-4-12(5-10(9)2)18-14(16)17-7-13-6-11(15)8-19-13/h3-6,8H,7H2,1-2H3,(H3,16,17,18)
InChIKeyPVDIQIXSWPLFJY-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.05
Rot. Bonds3

About 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine

2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine (PubChem CID 111068721) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
PubChem CID111068721
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine
SMILESCc1ccc(N/C(N)=N/Cc2cc(Br)cs2)cc1C
InChIInChI=1S/C14H16BrN3S/c1-9-3-4-12(5-10(9)2)18-14(16)17-7-13-6-11(15)8-19-13/h3-6,8H,7H2,1-2H3,(H3,16,17,18)
InChIKeyPVDIQIXSWPLFJY-UHFFFAOYSA-N
XLogP4.05
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852
2-[(4-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 63362854
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111600829
1-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802553
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
2-[(2,5-difluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111800959
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
CID 111800614
1-(3,4-dimethylphenyl)-2-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111046592

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine (CID 111068721) is 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine is Cc1ccc(N/C(N)=N/Cc2cc(Br)cs2)cc1C.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
The InChIKey is PVDIQIXSWPLFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-9-3-4-12(5-10(9)2)18-14(16)17-7-13-6-11(15)8-19-13/h3-6,8H,7H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine?
2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine has a molecular weight of 338.27 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethylphenyl)guanidine is sourced from PubChem (CID 111068721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).