1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide

C15H24IN5S — CID 111150865

IUPAC1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCNc1nc2ccccc2s1.I
InChIInChI=1S/C15H23N5S.HI/c1-3-4-9-17-14(16-2)18-10-11-19-15-20-12-7-5-6-8-13(12)21-15;/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyFGTHJCDDRWGJEN-UHFFFAOYSA-N
MW433.36 g/mol
LogP3.29
Rot. Bonds7

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

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide (PubChem CID 111150865) has the molecular formula C15H24IN5S and a molecular weight of 433.36 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
PubChem CID111150865
Molecular FormulaC15H24IN5S
Molecular Weight433.36 g/mol
Exact Mass433.08
IUPAC Name1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide
SMILESCCCCN/C(=N\C)NCCNc1nc2ccccc2s1.I
InChIInChI=1S/C15H23N5S.HI/c1-3-4-9-17-14(16-2)18-10-11-19-15-20-12-7-5-6-8-13(12)21-15;/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyFGTHJCDDRWGJEN-UHFFFAOYSA-N
XLogP3.29
TPSA61.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 53.29
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'}

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Related Compounds

1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222033
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]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611310
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182703
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354676
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111234587
(2S)-N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-ethoxypropanamide
CID 94809192
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916068
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(methylamino)acetamide
CID 120703645
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide (CID 111150865) is 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide is CCCCN/C(=N\C)NCCNc1nc2ccccc2s1.I.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide?
The InChIKey is FGTHJCDDRWGJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5S.HI/c1-3-4-9-17-14(16-2)18-10-11-19-15-20-12-7-5-6-8-13(12)21-15;/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of 1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide?
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3-butyl-2-methylguanidine;hydroiodide has a molecular weight of 433.36 g/mol, XLogP of 3.29, 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]-3-butyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111150865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).