1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide

C12H21I2N3S — CID 111098704

IUPAC1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1ccc(I)s1.I
InChIInChI=1S/C12H20IN3S.HI/c1-9(2)5-7-15-12(14)16-8-6-10-3-4-11(13)17-10;/h3-4,9H,5-8H2,1-2H3,(H3,14,15,16);1H
InChIKeySFDSTVOBSPXDFF-UHFFFAOYSA-N
MW493.20 g/mol
LogP3.46
Rot. Bonds6

About 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide

1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111098704) has the molecular formula C12H21I2N3S and a molecular weight of 493.20 g/mol. Its IUPAC name is 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111098704
Molecular FormulaC12H21I2N3S
Molecular Weight493.20 g/mol
Exact Mass492.95
IUPAC Name1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CC/N=C(\N)NCCc1ccc(I)s1.I
InChIInChI=1S/C12H20IN3S.HI/c1-9(2)5-7-15-12(14)16-8-6-10-3-4-11(13)17-10;/h3-4,9H,5-8H2,1-2H3,(H3,14,15,16);1H
InChIKeySFDSTVOBSPXDFF-UHFFFAOYSA-N
XLogP3.46
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.20
LogP ≤ 53.46
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

1-[2-(5-chlorothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111072263
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-(3-methylbutyl)-1-[2-(4-methylphenyl)ethyl]guanidine
CID 111814100
2-(3-methylbutyl)-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817275
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111181210
2-(3-methylbutyl)-1-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111080340
1-[2-(2,5-dimethoxyphenyl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111044421
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 109377909
2-(3-methylbutyl)-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111809441
2-(3-methylbutyl)-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111820895
1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(3-methylbutyl)guanidine
CID 111806684
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111809531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide (CID 111098704) is 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is CC(C)CC/N=C(\N)NCCc1ccc(I)s1.I.
What is the InChIKey of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is SFDSTVOBSPXDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3S.HI/c1-9(2)5-7-15-12(14)16-8-6-10-3-4-11(13)17-10;/h3-4,9H,5-8H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 493.20 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111098704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).