3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide

C17H20N4S — CID 168913410

IUPAC3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(N)C2Sc3ccccc3N2C)c1
InChIInChI=1S/C17H20N4S/c1-21-14-7-2-3-8-15(14)22-17(21)13(18)10-11-5-4-6-12(9-11)16(19)20/h2-9,13,17H,10,18H2,1H3,(H3,19,20)
InChIKeyKEFWHCSTQUNCPZ-UHFFFAOYSA-N
MW312.44 g/mol
LogP2.41
Rot. Bonds4

About 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide

3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide (PubChem CID 168913410) has the molecular formula C17H20N4S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide
PubChem CID168913410
Molecular FormulaC17H20N4S
Molecular Weight312.44 g/mol
Exact Mass312.14
IUPAC Name3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CC(N)C2Sc3ccccc3N2C)c1
InChIInChI=1S/C17H20N4S/c1-21-14-7-2-3-8-15(14)22-17(21)13(18)10-11-5-4-6-12(9-11)16(19)20/h2-9,13,17H,10,18H2,1H3,(H3,19,20)
InChIKeyKEFWHCSTQUNCPZ-UHFFFAOYSA-N
XLogP2.41
TPSA79.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 52.41
H-Bond Donors ≤ 53
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

3-[2-amino-2-[6-(azetidin-3-yloxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]benzenecarboximidamide;benzenethiol
CID 168913478
1-[3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]phenyl]-2-methylprop-1-en-1-amine;N-(3-sulfanylphenyl)piperidine-4-carboxamide
CID 168913259
1-[3-[2-amino-2-[6-(azetidin-3-ylmethoxy)-3-methyl-2H-1,3-benzothiazol-2-yl]ethyl]phenyl]-2-methylprop-1-en-1-amine;benzenethiol
CID 168913513
ethyl 4-[(2S)-2-amino-3-(3-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylate
CID 175999848
3-[(4-methylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24711714
3-[(3,4-dimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 63610928
3-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63236274
N-tert-butyl-3-(3-carbamimidoylphenyl)-2-methylpropanamide
CID 22888514
3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 18675306
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
CID 81198749
3-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207200
3-[(2,6-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708310

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide?
The IUPAC name of 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide (CID 168913410) is 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide.
What is the SMILES notation for 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide?
The canonical SMILES for 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CC(N)C2Sc3ccccc3N2C)c1.
What is the InChIKey of 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide?
The InChIKey is KEFWHCSTQUNCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4S/c1-21-14-7-2-3-8-15(14)22-17(21)13(18)10-11-5-4-6-12(9-11)16(19)20/h2-9,13,17H,10,18H2,1H3,(H3,19,20).
What are the key properties of 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide?
3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide has a molecular weight of 312.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 168913410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).