2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide

C14H21BrIN3S — CID 120663063

IUPAC2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide
SMILESI.N/C(=N\[C@@H]1C[C@H]1c1ccc(Br)s1)NC1CCCCC1
InChIInChI=1S/C14H20BrN3S.HI/c15-13-7-6-12(19-13)10-8-11(10)18-14(16)17-9-4-2-1-3-5-9;/h6-7,9-11H,1-5,8H2,(H3,16,17,18);1H/t10-,11-;/m1./s1
InChIKeyPNAADAJDYKTLSV-NDXYWBNTSA-N
MW470.22 g/mol
LogP4.22
Rot. Bonds3

About 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide

2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide (PubChem CID 120663063) has the molecular formula C14H21BrIN3S and a molecular weight of 470.22 g/mol. Its IUPAC name is 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide
PubChem CID120663063
Molecular FormulaC14H21BrIN3S
Molecular Weight470.22 g/mol
Exact Mass468.97
IUPAC Name2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide
SMILESI.N/C(=N\[C@@H]1C[C@H]1c1ccc(Br)s1)NC1CCCCC1
InChIInChI=1S/C14H20BrN3S.HI/c15-13-7-6-12(19-13)10-8-11(10)18-14(16)17-9-4-2-1-3-5-9;/h6-7,9-11H,1-5,8H2,(H3,16,17,18);1H/t10-,11-;/m1./s1
InChIKeyPNAADAJDYKTLSV-NDXYWBNTSA-N
XLogP4.22
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.22
LogP ≤ 54.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide?
The IUPAC name of 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide (CID 120663063) is 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide.
What is the SMILES notation for 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide?
The canonical SMILES for 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide is I.N/C(=N\[C@@H]1C[C@H]1c1ccc(Br)s1)NC1CCCCC1.
What is the InChIKey of 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide?
The InChIKey is PNAADAJDYKTLSV-NDXYWBNTSA-N. The full InChI is InChI=1S/C14H20BrN3S.HI/c15-13-7-6-12(19-13)10-8-11(10)18-14(16)17-9-4-2-1-3-5-9;/h6-7,9-11H,1-5,8H2,(H3,16,17,18);1H/t10-,11-;/m1./s1.
What are the key properties of 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide?
2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide has a molecular weight of 470.22 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-(5-bromothiophen-2-yl)cyclopropyl]-1-cyclohexylguanidine;hydroiodide is sourced from PubChem (CID 120663063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).