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

C14H16BrN3S — CID 111066974

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Br)s2)c1
InChIInChI=1S/C14H16BrN3S/c1-2-10-4-3-5-11(8-10)18-14(16)17-9-12-6-7-13(15)19-12/h3-8H,2,9H2,1H3,(H3,16,17,18)
InChIKeyJIVYSPBLTBCBHS-UHFFFAOYSA-N
MW338.27 g/mol
LogP4.00
Rot. Bonds4

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

2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine (PubChem CID 111066974) has the molecular formula C14H16BrN3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
PubChem CID111066974
Molecular FormulaC14H16BrN3S
Molecular Weight338.27 g/mol
Exact Mass337.02
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccc(Br)s2)c1
InChIInChI=1S/C14H16BrN3S/c1-2-10-4-3-5-11(8-10)18-14(16)17-9-12-6-7-13(15)19-12/h3-8H,2,9H2,1H3,(H3,16,17,18)
InChIKeyJIVYSPBLTBCBHS-UHFFFAOYSA-N
XLogP4.00
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 54.00
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-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111026478
1-(3-ethylphenyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111026477
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(3-ethylphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030708
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 122099352
2-[(5-bromothiophen-2-yl)methyl]-1-tert-butylguanidine;hydroiodide
CID 110912219
2-[(5-ethylthiophen-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110925540
1-(3-ethylphenyl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119120632
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(3-ethylphenyl)guanidine
CID 111054127

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine (CID 111066974) is 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine is CCc1cccc(N/C(N)=N/Cc2ccc(Br)s2)c1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine?
The InChIKey is JIVYSPBLTBCBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S/c1-2-10-4-3-5-11(8-10)18-14(16)17-9-12-6-7-13(15)19-12/h3-8H,2,9H2,1H3,(H3,16,17,18).
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine?
2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine has a molecular weight of 338.27 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-1-(3-ethylphenyl)guanidine is sourced from PubChem (CID 111066974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).