1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide

C18H22IN5S — CID 111067537

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccccc1)NCCNc1nc2ccccc2s1
InChIInChI=1S/C18H21N5S.HI/c19-17(20-11-10-14-6-2-1-3-7-14)21-12-13-22-18-23-15-8-4-5-9-16(15)24-18;/h1-9H,10-13H2,(H,22,23)(H3,19,20,21);1H
InChIKeyWHSRJVVFBFCFGZ-UHFFFAOYSA-N
MW467.38 g/mol
LogP3.47
Rot. Bonds7

About 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111067537) has the molecular formula C18H22IN5S and a molecular weight of 467.38 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111067537
Molecular FormulaC18H22IN5S
Molecular Weight467.38 g/mol
Exact Mass467.06
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccccc1)NCCNc1nc2ccccc2s1
InChIInChI=1S/C18H21N5S.HI/c19-17(20-11-10-14-6-2-1-3-7-14)21-12-13-22-18-23-15-8-4-5-9-16(15)24-18;/h1-9H,10-13H2,(H,22,23)(H3,19,20,21);1H
InChIKeyWHSRJVVFBFCFGZ-UHFFFAOYSA-N
XLogP3.47
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)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

1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111067549
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111037783
N-[2-[[N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111027913
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
N-[[4-(2-aminoethyl)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 62503193
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111150865
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182703
2-[2-(4-methoxyphenyl)ethyl]-1-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 110926424
1-(2-phenoxyethyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111028419
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide (CID 111067537) is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide is I.N/C(=N\CCc1ccccc1)NCCNc1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is WHSRJVVFBFCFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S.HI/c19-17(20-11-10-14-6-2-1-3-7-14)21-12-13-22-18-23-15-8-4-5-9-16(15)24-18;/h1-9H,10-13H2,(H,22,23)(H3,19,20,21);1H.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide?
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 467.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111067537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).