2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride

C17H21Cl2N5S — CID 25259304

IUPAC2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride
SMILESCc1cccc(Nc2nc3ccc(/C(N)=N/C(C)C)cc3s2)n1.Cl.Cl
InChIInChI=1S/C17H19N5S.2ClH/c1-10(2)19-16(18)12-7-8-13-14(9-12)23-17(21-13)22-15-6-4-5-11(3)20-15;;/h4-10H,1-3H3,(H2,18,19)(H,20,21,22);2*1H
InChIKeyICEKGLLLRKSGAG-UHFFFAOYSA-N
MW398.36 g/mol
LogP4.70
Rot. Bonds4

About 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride

2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride (PubChem CID 25259304) has the molecular formula C17H21Cl2N5S and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride
PubChem CID25259304
Molecular FormulaC17H21Cl2N5S
Molecular Weight398.36 g/mol
Exact Mass397.09
IUPAC Name2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride
SMILESCc1cccc(Nc2nc3ccc(/C(N)=N/C(C)C)cc3s2)n1.Cl.Cl
InChIInChI=1S/C17H19N5S.2ClH/c1-10(2)19-16(18)12-7-8-13-14(9-12)23-17(21-13)22-15-6-4-5-11(3)20-15;;/h4-10H,1-3H3,(H2,18,19)(H,20,21,22);2*1H
InChIKeyICEKGLLLRKSGAG-UHFFFAOYSA-N
XLogP4.70
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
CID 25259297
2-methyl-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]pyridine-4-carbothioamide
CID 114767063
N-(6-chloro-2-pyridinyl)-6-methyl-1,3-benzothiazol-2-amine
CID 87379371
ethyl 2-[(6-phenylpyridazin-3-yl)amino]-1,3-benzothiazole-6-carboxylate
CID 108776058
6-methyl-N-pyridin-2-yl-1,3-benzothiazol-2-amine
CID 132581595
2-N-(3-propan-2-ylphenyl)-1,3-benzothiazole-2,6-diamine
CID 63402912
4-[[6-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-pyridinyl]amino]cyclohexan-1-ol
CID 53379572
2-acetamido-1,3-benzothiazole-6-carboxamide
CID 816956
4-(2,6-dimethylphenyl)-2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-5-carboxamide
CID 87864755
N-propyl-2-(pyridin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117092605
6-methyl-N-(4-methylphenyl)-1,3-benzothiazol-2-amine
CID 12955114
3-methyl-2-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 107107696

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The IUPAC name of 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride (CID 25259304) is 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride is Cc1cccc(Nc2nc3ccc(/C(N)=N/C(C)C)cc3s2)n1.Cl.Cl.
What is the InChIKey of 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
The InChIKey is ICEKGLLLRKSGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S.2ClH/c1-10(2)19-16(18)12-7-8-13-14(9-12)23-17(21-13)22-15-6-4-5-11(3)20-15;;/h4-10H,1-3H3,(H2,18,19)(H,20,21,22);2*1H.
What are the key properties of 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride?
2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride has a molecular weight of 398.36 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-pyridinyl)amino]-N'-propan-2-yl-1,3-benzothiazole-6-carboximidamide;dihydrochloride is sourced from PubChem (CID 25259304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).