N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide

C15H14N6S — CID 158774476

IUPACN'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide
SMILESCc1cc(C(N)=NC(N)=Nc2nc3ccccc3s2)ccn1
InChIInChI=1S/C15H14N6S/c1-9-8-10(6-7-18-9)13(16)20-14(17)21-15-19-11-4-2-3-5-12(11)22-15/h2-8H,1H3,(H4,16,17,19,20,21)
InChIKeyUBFTYOLLTMRLFD-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.35
Rot. Bonds2

About N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide

N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide (PubChem CID 158774476) has the molecular formula C15H14N6S and a molecular weight of 310.39 g/mol. Its IUPAC name is N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide.

Molecular Properties

Compound NameN'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide
PubChem CID158774476
Molecular FormulaC15H14N6S
Molecular Weight310.39 g/mol
Exact Mass310.10
IUPAC NameN'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide
SMILESCc1cc(C(N)=NC(N)=Nc2nc3ccccc3s2)ccn1
InChIInChI=1S/C15H14N6S/c1-9-8-10(6-7-18-9)13(16)20-14(17)21-15-19-11-4-2-3-5-12(11)22-15/h2-8H,1H3,(H4,16,17,19,20,21)
InChIKeyUBFTYOLLTMRLFD-UHFFFAOYSA-N
XLogP2.35
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-prop-1-en-2-ylbenzenecarboximidamide
CID 159280923
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-bromobenzenecarboximidamide
CID 155144400
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-chlorobenzenecarboximidamide
CID 155144515
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-4-methoxybenzenecarboximidamide
CID 155144447
N'-(1,3-benzothiazol-2-yl)pyridine-2-carboximidamide
CID 54598241
N'-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3,5-dichloropyridine-2-carboximidamide
CID 155144509
2-(1,3-benzothiazol-2-yl)-1-(2-methyl-4-pyridinyl)ethanone
CID 106754722
N'-amino-2-methylpyridine-4-carboximidamide
CID 106754085
1-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(3-methylphenyl)urea
CID 172866038
N-(2-methyl-4-pyridinyl)-1,3-benzothiazole-2-carboxamide
CID 110700628
2-methyl-1,3-benzothiazole;2-methylpyridine
CID 160647860
2-(1,3-benzothiazol-2-yl)-1-cyclohexyl-1-(2-methylquinolin-4-yl)guanidine
CID 57353009

Frequently Asked Questions

What is the IUPAC name of N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide?
The IUPAC name of N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide (CID 158774476) is N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide.
What is the SMILES notation for N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide?
The canonical SMILES for N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide is Cc1cc(C(N)=NC(N)=Nc2nc3ccccc3s2)ccn1.
What is the InChIKey of N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide?
The InChIKey is UBFTYOLLTMRLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6S/c1-9-8-10(6-7-18-9)13(16)20-14(17)21-15-19-11-4-2-3-5-12(11)22-15/h2-8H,1H3,(H4,16,17,19,20,21).
What are the key properties of N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide?
N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide has a molecular weight of 310.39 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-2-methylpyridine-4-carboximidamide is sourced from PubChem (CID 158774476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).