2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

C20H29IN4S — CID 111134918

IUPAC2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2c(s1)CCCC2)NCCc1ccccc1.I
InChIInChI=1S/C20H28N4S.HI/c1-21-20(23-15-13-16-8-3-2-4-9-16)22-14-7-12-19-24-17-10-5-6-11-18(17)25-19;/h2-4,8-9H,5-7,10-15H2,1H3,(H2,21,22,23);1H
InChIKeyDDXCJAATKMBQLW-UHFFFAOYSA-N
MW484.45 g/mol
LogP3.98
Rot. Bonds7

About 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide

2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111134918) has the molecular formula C20H29IN4S and a molecular weight of 484.45 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
PubChem CID111134918
Molecular FormulaC20H29IN4S
Molecular Weight484.45 g/mol
Exact Mass484.12
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2c(s1)CCCC2)NCCc1ccccc1.I
InChIInChI=1S/C20H28N4S.HI/c1-21-20(23-15-13-16-8-3-2-4-9-16)22-14-7-12-19-24-17-10-5-6-11-18(17)25-19;/h2-4,8-9H,5-7,10-15H2,1H3,(H2,21,22,23);1H
InChIKeyDDXCJAATKMBQLW-UHFFFAOYSA-N
XLogP3.98
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111613217
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111360514
1,2-dimethyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110935358
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259910
2-methyl-1-(3-methylbutyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110978924
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111551774
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111875895
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259911
1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 110976011
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]guanidine;hydroiodide
CID 110050931
1-cyclohexyl-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110958814
1-(3-butoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111240577

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide (CID 111134918) is 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nc2c(s1)CCCC2)NCCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is DDXCJAATKMBQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S.HI/c1-21-20(23-15-13-16-8-3-2-4-9-16)22-14-7-12-19-24-17-10-5-6-11-18(17)25-19;/h2-4,8-9H,5-7,10-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 484.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111134918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).