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

C13H16N4S — CID 55013686

IUPAC4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2cscn2)cc1
InChIInChI=1S/C13H16N4S/c1-17(7-12-8-18-9-16-12)6-10-2-4-11(5-3-10)13(14)15/h2-5,8-9H,6-7H2,1H3,(H3,14,15)
InChIKeyKTNGBRJCWSEIAH-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.06
Rot. Bonds5

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

4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide (PubChem CID 55013686) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
PubChem CID55013686
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)Cc2cscn2)cc1
InChIInChI=1S/C13H16N4S/c1-17(7-12-8-18-9-16-12)6-10-2-4-11(5-3-10)13(14)15/h2-5,8-9H,6-7H2,1H3,(H3,14,15)
InChIKeyKTNGBRJCWSEIAH-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]benzoic acid
CID 54885489
2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 55013685
1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 47014021
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzenecarboximidamide
CID 63693518
4-[[3-(dimethylamino)propyl-methylamino]methyl]benzenecarboximidamide
CID 63694374
4-[[cyclopentylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 63632817
4-chloro-2-[methyl(1,3-thiazol-4-ylmethyl)amino]benzenecarboximidamide
CID 63092842
2,2-dimethyl-5-[methyl(1,3-thiazol-4-ylmethyl)amino]pentanimidamide
CID 65258378
N,2,2-trimethyl-N-(1,3-thiazol-4-ylmethyl)propanimidamide
CID 63176433
4-[[cyclohexylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 61446374
2,6-dimethyl-4-[methyl(1,3-thiazol-4-ylmethyl)amino]pyridine-3-carboximidamide
CID 81054743
N-ethyl-2-[4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propan-1-amine
CID 105347214

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide (CID 55013686) is 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)Cc2cscn2)cc1.
What is the InChIKey of 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
The InChIKey is KTNGBRJCWSEIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-17(7-12-8-18-9-16-12)6-10-2-4-11(5-3-10)13(14)15/h2-5,8-9H,6-7H2,1H3,(H3,14,15).
What are the key properties of 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide?
4-[[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 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 55013686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).