1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C19H24IN5OS — CID 111182703

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCNc1nc2ccccc2s1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C19H23N5OS.HI/c1-20-18(23-13-14-7-9-15(25-2)10-8-14)21-11-12-22-19-24-16-5-3-4-6-17(16)26-19;/h3-10H,11-13H2,1-2H3,(H,22,24)(H2,20,21,23);1H
InChIKeyFRKGFRWRYHZKOJ-UHFFFAOYSA-N
MW497.41 g/mol
LogP3.70
Rot. Bonds7

About 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111182703) has the molecular formula C19H24IN5OS and a molecular weight of 497.41 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111182703
Molecular FormulaC19H24IN5OS
Molecular Weight497.41 g/mol
Exact Mass497.07
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCNc1nc2ccccc2s1)NCc1ccc(OC)cc1.I
InChIInChI=1S/C19H23N5OS.HI/c1-20-18(23-13-14-7-9-15(25-2)10-8-14)21-11-12-22-19-24-16-5-3-4-6-17(16)26-19;/h3-10H,11-13H2,1-2H3,(H,22,24)(H2,20,21,23);1H
InChIKeyFRKGFRWRYHZKOJ-UHFFFAOYSA-N
XLogP3.70
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

tert-butyl N-[2-[[N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885500
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234587
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611310
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354676
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978210
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(2-nitroanilino)ethyl]guanidine
CID 111181463
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573708
1-[3-(4-methoxyphenoxy)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182264
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762100
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964344

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111182703) is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCNc1nc2ccccc2s1)NCc1ccc(OC)cc1.I.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is FRKGFRWRYHZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5OS.HI/c1-20-18(23-13-14-7-9-15(25-2)10-8-14)21-11-12-22-19-24-16-5-3-4-6-17(16)26-19;/h3-10H,11-13H2,1-2H3,(H,22,24)(H2,20,21,23);1H.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 497.41 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111182703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).