3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide

C12H14N4S — CID 112640775

IUPAC3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)Cc2cncs2)c1
InChIInChI=1S/C12H14N4S/c1-16(7-11-6-15-8-17-11)10-4-2-3-9(5-10)12(13)14/h2-6,8H,7H2,1H3,(H3,13,14)
InChIKeyGLUCNHVTRGXLPL-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.06
Rot. Bonds4

About 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide

3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide (PubChem CID 112640775) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide
PubChem CID112640775
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(N(C)Cc2cncs2)c1
InChIInChI=1S/C12H14N4S/c1-16(7-11-6-15-8-17-11)10-4-2-3-9(5-10)12(13)14/h2-6,8H,7H2,1H3,(H3,13,14)
InChIKeyGLUCNHVTRGXLPL-UHFFFAOYSA-N
XLogP2.06
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.06
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-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 62969953
3-[(3,5-dimethylphenyl)methyl-methylamino]benzenecarboximidamide
CID 62971701
3-[methyl(propyl)amino]benzenecarboximidamide
CID 62970999
3-[2-fluoroethyl(methyl)amino]benzenecarboximidamide
CID 80696188
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]benzenecarboximidamide
CID 104631152
3-[[methyl(pyridin-4-yl)amino]methyl]benzenecarboximidamide
CID 62968427
3-[(2,4-difluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 62970652
3-[methyl(nonyl)amino]benzenecarboximidamide
CID 63525360
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177
3-[3-[(N-methylanilino)methyl]phenyl]benzenecarboximidamide
CID 59894348
3-[methyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]benzenecarboximidamide
CID 112589680
3-[methyl-(3-methyl-2-pyridinyl)amino]benzenecarboximidamide
CID 62971035

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide?
The IUPAC name of 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide (CID 112640775) is 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cccc(N(C)Cc2cncs2)c1.
What is the InChIKey of 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide?
The InChIKey is GLUCNHVTRGXLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-16(7-11-6-15-8-17-11)10-4-2-3-9(5-10)12(13)14/h2-6,8H,7H2,1H3,(H3,13,14).
What are the key properties of 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide?
3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide has a molecular weight of 246.34 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(1,3-thiazol-5-ylmethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 112640775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).