2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine

C14H20BrN3S — CID 120973045

IUPAC2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/CC1(c2ccc(Br)s2)CCC1)C1CC1
InChIInChI=1S/C14H20BrN3S/c1-18(10-3-4-10)13(16)17-9-14(7-2-8-14)11-5-6-12(15)19-11/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17)
InChIKeyXVWVBFQXHKFCFD-UHFFFAOYSA-N
MW342.31 g/mol
LogP3.34
Rot. Bonds4

About 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine

2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine (PubChem CID 120973045) has the molecular formula C14H20BrN3S and a molecular weight of 342.31 g/mol. Its IUPAC name is 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine.

Molecular Properties

Compound Name2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine
PubChem CID120973045
Molecular FormulaC14H20BrN3S
Molecular Weight342.31 g/mol
Exact Mass341.06
IUPAC Name2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine
SMILESCN(/C(N)=N/CC1(c2ccc(Br)s2)CCC1)C1CC1
InChIInChI=1S/C14H20BrN3S/c1-18(10-3-4-10)13(16)17-9-14(7-2-8-14)11-5-6-12(15)19-11/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17)
InChIKeyXVWVBFQXHKFCFD-UHFFFAOYSA-N
XLogP3.34
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine?
The IUPAC name of 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine (CID 120973045) is 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine.
What is the SMILES notation for 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine?
The canonical SMILES for 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine is CN(/C(N)=N/CC1(c2ccc(Br)s2)CCC1)C1CC1.
What is the InChIKey of 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine?
The InChIKey is XVWVBFQXHKFCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3S/c1-18(10-3-4-10)13(16)17-9-14(7-2-8-14)11-5-6-12(15)19-11/h5-6,10H,2-4,7-9H2,1H3,(H2,16,17).
What are the key properties of 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine?
2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine has a molecular weight of 342.31 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-bromothiophen-2-yl)cyclobutyl]methyl]-1-cyclopropyl-1-methylguanidine is sourced from PubChem (CID 120973045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).