2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide

C13H16N4S — CID 55013685

IUPAC2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN(C)Cc1cscn1
InChIInChI=1S/C13H16N4S/c1-17(7-11-8-18-9-16-11)6-10-4-2-3-5-12(10)13(14)15/h2-5,8-9H,6-7H2,1H3,(H3,14,15)
InChIKeyOIJUUUVRTJKNSJ-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.06
Rot. Bonds5

About 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide

2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide (PubChem CID 55013685) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
PubChem CID55013685
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN(C)Cc1cscn1
InChIInChI=1S/C13H16N4S/c1-17(7-11-8-18-9-16-11)6-10-4-2-3-5-12(10)13(14)15/h2-5,8-9H,6-7H2,1H3,(H3,14,15)
InChIKeyOIJUUUVRTJKNSJ-UHFFFAOYSA-N
XLogP2.06
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
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

4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 55013686
4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide
CID 63092842
[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]-2-pyridinyl]methanamine
CID 62895863
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzonitrile
CID 47984172
3-[2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 55012118
5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994396
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 55146900
2-[[cyclopentylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55249247
N,2,2-trimethyl-N-(1,3-thiazol-4-ylmethyl)propanimidamide
CID 63176433
2-[2-[methyl(1,3-thiazol-4-ylmethyl)amino]-2-oxoethyl]benzoic acid
CID 115923742
3-[[methyl(thiophen-3-ylmethyl)amino]methyl]pyridine-2-carboximidamide
CID 62893526
1-(2-fluorophenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethanone
CID 62052817

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide (CID 55013685) is 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CN(C)Cc1cscn1.
What is the InChIKey of 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is OIJUUUVRTJKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17(7-11-8-18-9-16-11)6-10-4-2-3-5-12(10)13(14)15/h2-5,8-9H,6-7H2,1H3,(H3,14,15).
What are the key properties of 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide has a molecular weight of 260.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 55013685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).