2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine

C10H16BrN3S — CID 78931918

IUPAC2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/Cc1sccc1Br
InChIInChI=1S/C10H16BrN3S/c1-10(2,3)14-9(12)13-6-8-7(11)4-5-15-8/h4-5H,6H2,1-3H3,(H3,12,13,14)
InChIKeyPLOZJKSBDOSIPL-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.71
Rot. Bonds2

About 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine

2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine (PubChem CID 78931918) has the molecular formula C10H16BrN3S and a molecular weight of 290.23 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
PubChem CID78931918
Molecular FormulaC10H16BrN3S
Molecular Weight290.23 g/mol
Exact Mass289.02
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
SMILESCC(C)(C)N/C(N)=N/Cc1sccc1Br
InChIInChI=1S/C10H16BrN3S/c1-10(2,3)14-9(12)13-6-8-7(11)4-5-15-8/h4-5H,6H2,1-3H3,(H3,12,13,14)
InChIKeyPLOZJKSBDOSIPL-UHFFFAOYSA-N
XLogP2.71
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.71
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

2-[(4-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 63362854
2-[(5-bromothiophen-2-yl)methyl]-1-tert-butylguanidine;hydroiodide
CID 110912219
2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine
CID 111808738
2-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
CID 55064147
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-amino-2-[(3-bromothiophen-2-yl)methyl]-3-(2-methoxyethyl)guanidine
CID 116516030
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
2-(1-benzothiophen-3-ylmethyl)-1-tert-butylguanidine;hydroiodide
CID 119118932
1-tert-butyl-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 119117350
1-(4-methylphenyl)-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111045272
1-tert-butyl-2-[(4-nitrophenyl)methyl]guanidine
CID 62363744
2-[(3-bromothiophen-2-yl)methyl]-2-methylpropane-1,3-diol
CID 79450444

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine (CID 78931918) is 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine is CC(C)(C)N/C(N)=N/Cc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine?
The InChIKey is PLOZJKSBDOSIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3S/c1-10(2,3)14-9(12)13-6-8-7(11)4-5-15-8/h4-5H,6H2,1-3H3,(H3,12,13,14).
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine?
2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine has a molecular weight of 290.23 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine is sourced from PubChem (CID 78931918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).