1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

C13H21IN6S — CID 111525371

IUPAC1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCn1cccn1.I
InChIInChI=1S/C13H20N6S.HI/c1-3-14-13(15-6-8-19-7-4-5-18-19)17-10-12-16-9-11(2)20-12;/h4-5,7,9H,3,6,8,10H2,1-2H3,(H2,14,15,17);1H
InChIKeyFSIBKASULGLFIW-UHFFFAOYSA-N
MW420.32 g/mol
LogP2.02
Rot. Bonds6

About 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (PubChem CID 111525371) has the molecular formula C13H21IN6S and a molecular weight of 420.32 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
PubChem CID111525371
Molecular FormulaC13H21IN6S
Molecular Weight420.32 g/mol
Exact Mass420.06
IUPAC Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCn1cccn1.I
InChIInChI=1S/C13H20N6S.HI/c1-3-14-13(15-6-8-19-7-4-5-18-19)17-10-12-16-9-11(2)20-12;/h4-5,7,9H,3,6,8,10H2,1-2H3,(H2,14,15,17);1H
InChIKeyFSIBKASULGLFIW-UHFFFAOYSA-N
XLogP2.02
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111523246
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523553
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111957761
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522157
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524178
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111523523
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111524555
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523248

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide (CID 111525371) is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)NCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
The InChIKey is FSIBKASULGLFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S.HI/c1-3-14-13(15-6-8-19-7-4-5-18-19)17-10-12-16-9-11(2)20-12;/h4-5,7,9H,3,6,8,10H2,1-2H3,(H2,14,15,17);1H.
What are the key properties of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide has a molecular weight of 420.32 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111525371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).