2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride

C11H15ClN6S — CID 70295209

IUPAC2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/CCc1nc2ccccc2s1
InChIInChI=1S/C11H14N6S.ClH/c12-10(13)17-11(14)15-6-5-9-16-7-3-1-2-4-8(7)18-9;/h1-4H,5-6H2,(H6,12,13,14,15,17);1H
InChIKeyPLGBGPOZXMMPDH-UHFFFAOYSA-N
MW298.80 g/mol
LogP0.85
Rot. Bonds3

About 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride

2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride (PubChem CID 70295209) has the molecular formula C11H15ClN6S and a molecular weight of 298.80 g/mol. Its IUPAC name is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
PubChem CID70295209
Molecular FormulaC11H15ClN6S
Molecular Weight298.80 g/mol
Exact Mass298.08
IUPAC Name2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/CCc1nc2ccccc2s1
InChIInChI=1S/C11H14N6S.ClH/c12-10(13)17-11(14)15-6-5-9-16-7-3-1-2-4-8(7)18-9;/h1-4H,5-6H2,(H6,12,13,14,15,17);1H
InChIKeyPLGBGPOZXMMPDH-UHFFFAOYSA-N
XLogP0.85
TPSA115.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.80
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-azidoethyl)-1,3-benzothiazole
CID 150858826
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
2-(1,3-benzothiazol-2-yl)-N'-hydroxyethanimidamide
CID 2807743
2-[3-(1,3-benzothiazol-2-yl)propyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111037815
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 22097901
2-(azidomethyl)-1,3-benzothiazole
CID 61372937
2-[3-(1,3-benzothiazol-2-yl)propyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111037783
1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydron;chloride
CID 657277
2-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(diaminomethylidene)guanidine
CID 168605977
2-(4-iodobutyl)-1,3-benzothiazole
CID 148618103
2-(4-chlorobutyl)-1,3-benzothiazole
CID 28972434
perchloric acid;2-propyl-1,3-benzothiazole
CID 158890819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The IUPAC name of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride (CID 70295209) is 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride.
What is the SMILES notation for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The canonical SMILES for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride is Cl.NC(N)=N/C(N)=N/CCc1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride?
The InChIKey is PLGBGPOZXMMPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6S.ClH/c12-10(13)17-11(14)15-6-5-9-16-7-3-1-2-4-8(7)18-9;/h1-4H,5-6H2,(H6,12,13,14,15,17);1H.
What are the key properties of 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride?
2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride has a molecular weight of 298.80 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzothiazol-2-yl)ethyl]-1-(diaminomethylidene)guanidine;hydrochloride is sourced from PubChem (CID 70295209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).