1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C16H20ClIN6S — CID 119151672

IUPAC1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCc1nc2cc(Cl)ccc2s1.I
InChIInChI=1S/C16H19ClN6S.HI/c1-3-18-16(19-9-12-6-7-21-23(12)2)20-10-15-22-13-8-11(17)4-5-14(13)24-15;/h4-8H,3,9-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyJIHZDKUESFLYQN-UHFFFAOYSA-N
MW490.80 g/mol
LogP3.56
Rot. Bonds5

About 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 119151672) has the molecular formula C16H20ClIN6S and a molecular weight of 490.80 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID119151672
Molecular FormulaC16H20ClIN6S
Molecular Weight490.80 g/mol
Exact Mass490.02
IUPAC Name1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCc1nc2cc(Cl)ccc2s1.I
InChIInChI=1S/C16H19ClN6S.HI/c1-3-18-16(19-9-12-6-7-21-23(12)2)20-10-15-22-13-8-11(17)4-5-14(13)24-15;/h4-8H,3,9-10H2,1-2H3,(H2,18,19,20);1H
InChIKeyJIHZDKUESFLYQN-UHFFFAOYSA-N
XLogP3.56
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.80
LogP ≤ 53.56
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-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119151683
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116913
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-[2-(4-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956066
1-[2-(3-chlorophenyl)-2-methylpropyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954569
1-[3-(4-chlorophenyl)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955117
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111955104
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151623
1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
CID 119116065
3,4-dichloro-N-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111953568
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111954899

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 119151672) is 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCc1nc2cc(Cl)ccc2s1.I.
What is the InChIKey of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is JIHZDKUESFLYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6S.HI/c1-3-18-16(19-9-12-6-7-21-23(12)2)20-10-15-22-13-8-11(17)4-5-14(13)24-15;/h4-8H,3,9-10H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 490.80 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119151672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).