1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

C13H22IN3S — CID 136926885

IUPAC1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(C)Cc1cccs1.I
InChIInChI=1S/C13H21N3S.HI/c1-10(2)8-15-13(14)16-9-11(3)7-12-5-4-6-17-12;/h4-6,11H,1,7-9H2,2-3H3,(H3,14,15,16);1H
InChIKeyIJTDSJBYNFPOFP-UHFFFAOYSA-N
MW379.31 g/mol
LogP3.03
Rot. Bonds6

About 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide

1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 136926885) has the molecular formula C13H22IN3S and a molecular weight of 379.31 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID136926885
Molecular FormulaC13H22IN3S
Molecular Weight379.31 g/mol
Exact Mass379.06
IUPAC Name1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC(C)Cc1cccs1.I
InChIInChI=1S/C13H21N3S.HI/c1-10(2)8-15-13(14)16-9-11(3)7-12-5-4-6-17-12;/h4-6,11H,1,7-9H2,2-3H3,(H3,14,15,16);1H
InChIKeyIJTDSJBYNFPOFP-UHFFFAOYSA-N
XLogP3.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.31
LogP ≤ 53.03
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673165
2-(2-methyl-3-thiophen-2-ylpropyl)-1-propan-2-ylguanidine;hydroiodide
CID 111820061
1-(cyclobutylmethyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111820120
2-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1-(2-methylprop-2-enyl)guanidine
CID 136924041
2-(2-methyl-3-thiophen-2-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111673485
1,3-diethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111465195
ethyl 4-[[N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111820078
1-cyclopropyl-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111495559
2-methyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine
CID 60690026
2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136924028
1-[3-(dimethylamino)propyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673634
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987590

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 136926885) is 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC(C)Cc1cccs1.I.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is IJTDSJBYNFPOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S.HI/c1-10(2)8-15-13(14)16-9-11(3)7-12-5-4-6-17-12;/h4-6,11H,1,7-9H2,2-3H3,(H3,14,15,16);1H.
What are the key properties of 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 379.31 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 136926885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).