1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine

C14H19ClN4S — CID 119116065

IUPAC1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1nc2cc(Cl)ccc2s1)NC(C)(C)C
InChIInChI=1S/C14H19ClN4S/c1-14(2,3)19-13(16-4)17-8-12-18-10-7-9(15)5-6-11(10)20-12/h5-7H,8H2,1-4H3,(H2,16,17,19)
InChIKeyZILWUVONRARMMR-UHFFFAOYSA-N
MW310.85 g/mol
LogP3.41
Rot. Bonds2

About 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine

1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine (PubChem CID 119116065) has the molecular formula C14H19ClN4S and a molecular weight of 310.85 g/mol. Its IUPAC name is 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
PubChem CID119116065
Molecular FormulaC14H19ClN4S
Molecular Weight310.85 g/mol
Exact Mass310.10
IUPAC Name1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1nc2cc(Cl)ccc2s1)NC(C)(C)C
InChIInChI=1S/C14H19ClN4S/c1-14(2,3)19-13(16-4)17-8-12-18-10-7-9(15)5-6-11(10)20-12/h5-7H,8H2,1-4H3,(H2,16,17,19)
InChIKeyZILWUVONRARMMR-UHFFFAOYSA-N
XLogP3.41
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.85
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 119151683
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 119129959
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-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
CID 119117825
1-(1-acetylpiperidin-4-yl)-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 119133434
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
N-[(6-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylpropan-2-amine
CID 79528460
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 79257849
1-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 66002968
1-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 119151672
2-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-1-ethyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 119116913

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine (CID 119116065) is 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine is C/N=C(/NCc1nc2cc(Cl)ccc2s1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is ZILWUVONRARMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S/c1-14(2,3)19-13(16-4)17-8-12-18-10-7-9(15)5-6-11(10)20-12/h5-7H,8H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine?
1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 310.85 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 119116065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).