2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide

C12H21BrIN3S — CID 110945243

IUPAC2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)s1)NC(C)CC.I
InChIInChI=1S/C12H20BrN3S.HI/c1-4-9(3)16-12(14-5-2)15-8-10-6-7-11(13)17-10;/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16);1H
InChIKeyDNIYRERRQFPPJT-UHFFFAOYSA-N
MW446.20 g/mol
LogP3.98
Rot. Bonds5

About 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide

2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide (PubChem CID 110945243) has the molecular formula C12H21BrIN3S and a molecular weight of 446.20 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
PubChem CID110945243
Molecular FormulaC12H21BrIN3S
Molecular Weight446.20 g/mol
Exact Mass444.97
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)s1)NC(C)CC.I
InChIInChI=1S/C12H20BrN3S.HI/c1-4-9(3)16-12(14-5-2)15-8-10-6-7-11(13)17-10;/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16);1H
InChIKeyDNIYRERRQFPPJT-UHFFFAOYSA-N
XLogP3.98
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.20
LogP ≤ 53.98
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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Related Compounds

2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236042
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126408
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941652
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415437
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522337
2-[(4-bromo-3-fluorophenyl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide
CID 110943927
2-[(5-bromothiophen-2-yl)methyl]-1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine
CID 111701895
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-(2-hydroxy-2-phenylpropyl)guanidine
CID 109417148
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111231518
1-butan-2-yl-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 110946251

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide (CID 110945243) is 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)s1)NC(C)CC.I.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide?
The InChIKey is DNIYRERRQFPPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3S.HI/c1-4-9(3)16-12(14-5-2)15-8-10-6-7-11(13)17-10;/h6-7,9H,4-5,8H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide?
2-[(5-bromothiophen-2-yl)methyl]-1-butan-2-yl-3-ethylguanidine;hydroiodide has a molecular weight of 446.20 g/mol, XLogP of 3.98, 5 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-butan-2-yl-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110945243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).