1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C15H21IN4S — CID 110981592

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCc1nc2ccccc2s1.I
InChIInChI=1S/C15H20N4S.HI/c1-3-10-17-15(16-2)18-11-6-9-14-19-12-7-4-5-8-13(12)20-14;/h3-5,7-8H,1,6,9-11H2,2H3,(H2,16,17,18);1H
InChIKeyDGNAXWOXUDZYLQ-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.20
Rot. Bonds6

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110981592) has the molecular formula C15H21IN4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID110981592
Molecular FormulaC15H21IN4S
Molecular Weight416.33 g/mol
Exact Mass416.05
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCCc1nc2ccccc2s1.I
InChIInChI=1S/C15H20N4S.HI/c1-3-10-17-15(16-2)18-11-6-9-14-19-12-7-4-5-8-13(12)20-14;/h3-5,7-8H,1,6,9-11H2,2H3,(H2,16,17,18);1H
InChIKeyDGNAXWOXUDZYLQ-UHFFFAOYSA-N
XLogP3.20
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.20
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
CID 110953669
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969611
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958214
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897283
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339041
5-(1,3-benzothiazol-2-yl)-N-prop-2-enylpentanamide
CID 78802007
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999031
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687614
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528394
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376358
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407620

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 110981592) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCCc1nc2ccccc2s1.I.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is DGNAXWOXUDZYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S.HI/c1-3-10-17-15(16-2)18-11-6-9-14-19-12-7-4-5-8-13(12)20-14;/h3-5,7-8H,1,6,9-11H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 416.33 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110981592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).