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

C14H20ClIN4S — CID 119117825

IUPAC1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCc1nc2cc(Cl)ccc2s1.I
InChIInChI=1S/C14H19ClN4S.HI/c1-14(2,3)19-13(16)17-7-6-12-18-10-8-9(15)4-5-11(10)20-12;/h4-5,8H,6-7H2,1-3H3,(H3,16,17,19);1H
InChIKeyOONCYHHHYCQKEL-UHFFFAOYSA-N
MW438.77 g/mol
LogP3.81
Rot. Bonds3

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

1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 119117825) has the molecular formula C14H20ClIN4S and a molecular weight of 438.77 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
PubChem CID119117825
Molecular FormulaC14H20ClIN4S
Molecular Weight438.77 g/mol
Exact Mass438.01
IUPAC Name1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CCc1nc2cc(Cl)ccc2s1.I
InChIInChI=1S/C14H19ClN4S.HI/c1-14(2,3)19-13(16)17-7-6-12-18-10-8-9(15)4-5-11(10)20-12;/h4-5,8H,6-7H2,1-3H3,(H3,16,17,19);1H
InChIKeyOONCYHHHYCQKEL-UHFFFAOYSA-N
XLogP3.81
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.77
LogP ≤ 53.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-1-cyclopentylguanidine
CID 119117834
1-tert-butyl-3-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-2-methylguanidine
CID 119116065
1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 119117832
1-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-amine
CID 64671247
1-amino-3-(5-chloro-1,3-benzothiazol-2-yl)-2-methylpropan-2-ol
CID 66002968
(2S)-2-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119698364
1-tert-butyl-2-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111809572
methyl 2-(5-chloro-1,3-benzothiazol-2-yl)acetate
CID 79475132
1-tert-butyl-2-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]guanidine
CID 111813808
1-tert-butyl-2-[2-(2-chlorophenyl)ethyl]guanidine
CID 111044364
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
4-amino-N-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]butanamide
CID 119275972

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide (CID 119117825) is 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CCc1nc2cc(Cl)ccc2s1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is OONCYHHHYCQKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4S.HI/c1-14(2,3)19-13(16)17-7-6-12-18-10-8-9(15)4-5-11(10)20-12;/h4-5,8H,6-7H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 438.77 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 119117825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).