3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide

C16H16N4S — CID 104631152

IUPAC3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C16H16N4S/c1-20(12-6-4-5-11(9-12)16(17)18)10-15-19-13-7-2-3-8-14(13)21-15/h2-9H,10H2,1H3,(H3,17,18)
InChIKeyRKFDIGUGSNEUGE-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.22
Rot. Bonds4

About 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide

3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide (PubChem CID 104631152) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide
PubChem CID104631152
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)Cc2nc3ccccc3s2)c1
InChIInChI=1S/C16H16N4S/c1-20(12-6-4-5-11(9-12)16(17)18)10-15-19-13-7-2-3-8-14(13)21-15/h2-9H,10H2,1H3,(H3,17,18)
InChIKeyRKFDIGUGSNEUGE-UHFFFAOYSA-N
XLogP3.22
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.22
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

3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide
CID 112589680
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)-methylamino]benzenecarboximidamide
CID 62971388
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
N-(1,3-benzothiazol-2-ylmethyl)-N-methylquinoxalin-2-amine
CID 33373467
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 62817497
N-(1,3-benzothiazol-2-ylmethyl)-4-benzoyl-N-methylbenzamide
CID 18117572
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-3-fluorobenzenecarboximidamide
CID 28556815
N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-3-(methylsulfanylmethyl)benzamide
CID 9393692
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide (CID 104631152) is 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)Cc2nc3ccccc3s2)c1.
What is the InChIKey of 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide?
The InChIKey is RKFDIGUGSNEUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c1-20(12-6-4-5-11(9-12)16(17)18)10-15-19-13-7-2-3-8-14(13)21-15/h2-9H,10H2,1H3,(H3,17,18).
What are the key properties of 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide?
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide has a molecular weight of 296.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 104631152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).