2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide

C17H20IN5S — CID 111067549

IUPAC2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCNc2nc3ccccc3s2)cc1.I
InChIInChI=1S/C17H19N5S.HI/c1-12-6-8-13(9-7-12)21-16(18)19-10-11-20-17-22-14-4-2-3-5-15(14)23-17;/h2-9H,10-11H2,1H3,(H,20,22)(H3,18,19,21);1H
InChIKeyWBRAHKGNCZPCKV-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.06
Rot. Bonds5

About 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide

2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111067549) has the molecular formula C17H20IN5S and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111067549
Molecular FormulaC17H20IN5S
Molecular Weight453.35 g/mol
Exact Mass453.05
IUPAC Name2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCNc2nc3ccccc3s2)cc1.I
InChIInChI=1S/C17H19N5S.HI/c1-12-6-8-13(9-7-12)21-16(18)19-10-11-20-17-22-14-4-2-3-5-15(14)23-17;/h2-9H,10-11H2,1H3,(H,20,22)(H3,18,19,21);1H
InChIKeyWBRAHKGNCZPCKV-UHFFFAOYSA-N
XLogP4.06
TPSA75.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.06
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]-2-(2-phenylethyl)guanidine;hydroiodide
CID 111067537
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110988299
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136922173
N'-(1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 24710896
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-chloro-4-methoxyphenyl)guanidine
CID 111037834
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111803571
1-(3-chloro-4-methoxyphenyl)-2-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111079572
1,3-benzothiazol-2-ylmethyl N-(4-methylphenyl)carbamate
CID 2121682
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
1-(1,3-benzothiazol-2-yl)-3-[2-(4-methylphenoxy)ethyl]urea
CID 41328325
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111067549) is 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCNc2nc3ccccc3s2)cc1.I.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is WBRAHKGNCZPCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S.HI/c1-12-6-8-13(9-7-12)21-16(18)19-10-11-20-17-22-14-4-2-3-5-15(14)23-17;/h2-9H,10-11H2,1H3,(H,20,22)(H3,18,19,21);1H.
What are the key properties of 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 453.35 g/mol, XLogP of 4.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-ylamino)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111067549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).