1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C15H28IN5S — CID 110032561

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)c1nc(C)cs1.I
InChIInChI=1S/C15H27N5S.HI/c1-4-20-7-5-6-13(20)9-18-15(16)17-8-11(2)14-19-12(3)10-21-14;/h10-11,13H,4-9H2,1-3H3,(H3,16,17,18);1H
InChIKeySUAZRPWHCBMMNL-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.56
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 110032561) has the molecular formula C15H28IN5S and a molecular weight of 437.40 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID110032561
Molecular FormulaC15H28IN5S
Molecular Weight437.40 g/mol
Exact Mass437.11
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(N)=N/CC(C)c1nc(C)cs1.I
InChIInChI=1S/C15H27N5S.HI/c1-4-20-7-5-6-13(20)9-18-15(16)17-8-11(2)14-19-12(3)10-21-14;/h10-11,13H,4-9H2,1-3H3,(H3,16,17,18);1H
InChIKeySUAZRPWHCBMMNL-UHFFFAOYSA-N
XLogP2.56
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029884
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111067735
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043621
2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111810297
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038310
2-[(4-tert-butylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111045482
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111837220
ethyl N-[1-[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111069589
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(1-propan-2-ylcyclopropyl)methyl]guanidine
CID 111970324
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065950
2-[(5-bromothiophen-2-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111066995
2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111090122

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 110032561) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is CCN1CCCC1CN/C(N)=N/CC(C)c1nc(C)cs1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is SUAZRPWHCBMMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5S.HI/c1-4-20-7-5-6-13(20)9-18-15(16)17-8-11(2)14-19-12(3)10-21-14;/h10-11,13H,4-9H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 437.40 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110032561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).