1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide

C19H23IN4S — CID 110953669

IUPAC1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCc1ccccc1.I
InChIInChI=1S/C19H22N4S.HI/c1-20-19(22-14-15-8-3-2-4-9-15)21-13-7-12-18-23-16-10-5-6-11-17(16)24-18;/h2-6,8-11H,7,12-14H2,1H3,(H2,20,21,22);1H
InChIKeyPUIDNVWAWOWBPE-UHFFFAOYSA-N
MW466.39 g/mol
LogP4.21
Rot. Bonds6

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide

1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide (PubChem CID 110953669) has the molecular formula C19H23IN4S and a molecular weight of 466.39 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
PubChem CID110953669
Molecular FormulaC19H23IN4S
Molecular Weight466.39 g/mol
Exact Mass466.07
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2s1)NCc1ccccc1.I
InChIInChI=1S/C19H22N4S.HI/c1-20-19(22-14-15-8-3-2-4-9-15)21-13-7-12-18-23-16-10-5-6-11-17(16)24-18;/h2-6,8-11H,7,12-14H2,1H3,(H2,20,21,22);1H
InChIKeyPUIDNVWAWOWBPE-UHFFFAOYSA-N
XLogP4.21
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.21
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

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-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941131
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-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897283
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110981592
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110958214
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110986531
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339041
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687614
4-(1,3-benzothiazol-2-yl)-N-benzylbutanamide
CID 2598266
1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407620
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-[5-(diethylamino)pentan-2-yl]-2-methylguanidine
CID 110999031

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide (CID 110953669) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide is C/N=C(/NCCCc1nc2ccccc2s1)NCc1ccccc1.I.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide?
The InChIKey is PUIDNVWAWOWBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S.HI/c1-20-19(22-14-15-8-3-2-4-9-15)21-13-7-12-18-23-16-10-5-6-11-17(16)24-18;/h2-6,8-11H,7,12-14H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide?
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-benzyl-2-methylguanidine;hydroiodide has a molecular weight of 466.39 g/mol, XLogP of 4.21, 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]-3-benzyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110953669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).