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

C15H17ClN6S — CID 119151683

IUPAC1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1nc2cc(Cl)ccc2s1)NCc1ccnn1C
InChIInChI=1S/C15H17ClN6S/c1-17-15(18-8-11-5-6-20-22(11)2)19-9-14-21-12-7-10(16)3-4-13(12)23-14/h3-7H,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyWVTKXGKYJSEULE-UHFFFAOYSA-N
MW348.86 g/mol
LogP2.55
Rot. Bonds4

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

1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 119151683) has the molecular formula C15H17ClN6S and a molecular weight of 348.86 g/mol. Its IUPAC name is 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID119151683
Molecular FormulaC15H17ClN6S
Molecular Weight348.86 g/mol
Exact Mass348.09
IUPAC Name1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCc1nc2cc(Cl)ccc2s1)NCc1ccnn1C
InChIInChI=1S/C15H17ClN6S/c1-17-15(18-8-11-5-6-20-22(11)2)19-9-14-21-12-7-10(16)3-4-13(12)23-14/h3-7H,8-9H2,1-2H3,(H2,17,18,19)
InChIKeyWVTKXGKYJSEULE-UHFFFAOYSA-N
XLogP2.55
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 52.55
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'}

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Related Compounds

1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119151672
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151623
1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119151660
1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
CID 119116065
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111131653
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 119129959
1-[3-(2,4-dichlorophenyl)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111720428
1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 119133434
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-propylguanidine
CID 111226466
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955128
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111680494
1-[2-(4-chlorophenyl)-2-ethylbutyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954666

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 119151683) is 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(/NCc1nc2cc(Cl)ccc2s1)NCc1ccnn1C.
What is the InChIKey of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is WVTKXGKYJSEULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6S/c1-17-15(18-8-11-5-6-20-22(11)2)19-9-14-21-12-7-10(16)3-4-13(12)23-14/h3-7H,8-9H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 348.86 g/mol, XLogP of 2.55, 4 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]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 119151683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).