1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide

C12H21ClIN3OS — CID 119139270

IUPAC1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C12H20ClN3OS.HI/c1-4-8(2)16-12(14-3)15-7-9(17)10-5-6-11(13)18-10;/h5-6,8-9,17H,4,7H2,1-3H3,(H2,14,15,16);1H
InChIKeyQJETZTWCLFSRQC-UHFFFAOYSA-N
MW417.74 g/mol
LogP3.02
Rot. Bonds5

About 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide

1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide (PubChem CID 119139270) has the molecular formula C12H21ClIN3OS and a molecular weight of 417.74 g/mol. Its IUPAC name is 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
PubChem CID119139270
Molecular FormulaC12H21ClIN3OS
Molecular Weight417.74 g/mol
Exact Mass417.01
IUPAC Name1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide
SMILESCCC(C)N/C(=N\C)NCC(O)c1ccc(Cl)s1.I
InChIInChI=1S/C12H20ClN3OS.HI/c1-4-8(2)16-12(14-3)15-7-9(17)10-5-6-11(13)18-10;/h5-6,8-9,17H,4,7H2,1-3H3,(H2,14,15,16);1H
InChIKeyQJETZTWCLFSRQC-UHFFFAOYSA-N
XLogP3.02
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.74
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 119139293
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine
CID 119139620
1-butan-2-yl-3-[(5-chlorothiophen-2-yl)methyl]-2-methylguanidine
CID 119115433
2-[[N-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-N'-methylcarbamimidoyl]amino]-N-methylacetamide;hydroiodide
CID 119142109
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(2-ethylbutyl)guanidine;hydroiodide
CID 111990094
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 119139318
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158198
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(1-methylpyrrol-2-yl)methyl]guanidine;hydroiodide
CID 119154922
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-[(2-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119155046
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111702149
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine;hydroiodide
CID 119142199
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 119142155

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide (CID 119139270) is 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide is CCC(C)N/C(=N\C)NCC(O)c1ccc(Cl)s1.I.
What is the InChIKey of 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide?
The InChIKey is QJETZTWCLFSRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3OS.HI/c1-4-8(2)16-12(14-3)15-7-9(17)10-5-6-11(13)18-10;/h5-6,8-9,17H,4,7H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide?
1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide has a molecular weight of 417.74 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 119139270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).