2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide

C16H25IN4S — CID 111037783

IUPAC2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCCc1nc2ccccc2s1.I
InChIInChI=1S/C16H24N4S.HI/c1-12(2)9-11-19-16(17)18-10-5-8-15-20-13-6-3-4-7-14(13)21-15;/h3-4,6-7,12H,5,8-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyMPQQITGRZBINMW-UHFFFAOYSA-N
MW432.38 g/mol
LogP3.80
Rot. Bonds7

About 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111037783) has the molecular formula C16H25IN4S and a molecular weight of 432.38 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111037783
Molecular FormulaC16H25IN4S
Molecular Weight432.38 g/mol
Exact Mass432.08
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/CCCc1nc2ccccc2s1.I
InChIInChI=1S/C16H24N4S.HI/c1-12(2)9-11-19-16(17)18-10-5-8-15-20-13-6-3-4-7-14(13)21-15;/h3-4,6-7,12H,5,8-11H2,1-2H3,(H3,17,18,19);1H
InChIKeyMPQQITGRZBINMW-UHFFFAOYSA-N
XLogP3.80
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 53.80
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-methylbutyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097844
2-[3-(4-hydroxyphenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111816076
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111037815
1-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111067537
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111037834
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide
CID 119272632
2-[3-(3-fluorophenyl)propyl]-1-(3-methylbutyl)guanidine
CID 111807126
ethyl 4-[[N'-[3-(1,3-benzothiazol-2-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111037819
(2R)-2-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]propanamide;hydrochloride
CID 119272631
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111037783) is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/CCCc1nc2ccccc2s1.I.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is MPQQITGRZBINMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4S.HI/c1-12(2)9-11-19-16(17)18-10-5-8-15-20-13-6-3-4-7-14(13)21-15;/h3-4,6-7,12H,5,8-11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 432.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111037783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).