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

C12H21I2N3S — CID 111181210

IUPAC1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(I)s1)NCC(C)C.I
InChIInChI=1S/C12H20IN3S.HI/c1-9(2)8-16-12(14-3)15-7-6-10-4-5-11(13)17-10;/h4-5,9H,6-8H2,1-3H3,(H2,14,15,16);1H
InChIKeyISPVUALOCGOFMA-UHFFFAOYSA-N
MW493.20 g/mol
LogP3.33
Rot. Bonds5

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

1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111181210) 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-methyl-3-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111181210
Molecular FormulaC12H21I2N3S
Molecular Weight493.20 g/mol
Exact Mass492.95
IUPAC Name1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(I)s1)NCC(C)C.I
InChIInChI=1S/C12H20IN3S.HI/c1-9(2)8-16-12(14-3)15-7-6-10-4-5-11(13)17-10;/h4-5,9H,6-8H2,1-3H3,(H2,14,15,16);1H
InChIKeyISPVUALOCGOFMA-UHFFFAOYSA-N
XLogP3.33
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.20
LogP ≤ 53.33
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'}

Analyze 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 111895481
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611102
1-cyclopentyl-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 110992087
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893103
1-[2-(5-iodothiophen-2-yl)ethyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111652261
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951738
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111123958
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111863280
1-[2-(5-iodothiophen-2-yl)ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 111098704
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529102
1-[2-(5-bromothiophen-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999960

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide (CID 111181210) is 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide is C/N=C(/NCCc1ccc(I)s1)NCC(C)C.I.
What is the InChIKey of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is ISPVUALOCGOFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20IN3S.HI/c1-9(2)8-16-12(14-3)15-7-6-10-4-5-11(13)17-10;/h4-5,9H,6-8H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 493.20 g/mol, XLogP of 3.33, 5 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-methyl-3-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111181210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).