3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide

C11H19N3OS — CID 77061641

IUPAC3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCc1cc(CNCC(C)C(N)=NO)sc1C
InChIInChI=1S/C11H19N3OS/c1-7-4-10(16-9(7)3)6-13-5-8(2)11(12)14-15/h4,8,13,15H,5-6H2,1-3H3,(H2,12,14)
InChIKeyVVABPLUMDREJLB-UHFFFAOYSA-N
MW241.36 g/mol
LogP1.84
Rot. Bonds5

About 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 77061641) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID77061641
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCc1cc(CNCC(C)C(N)=NO)sc1C
InChIInChI=1S/C11H19N3OS/c1-7-4-10(16-9(7)3)6-13-5-8(2)11(12)14-15/h4,8,13,15H,5-6H2,1-3H3,(H2,12,14)
InChIKeyVVABPLUMDREJLB-UHFFFAOYSA-N
XLogP1.84
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 51.84
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N'-hydroxy-4-[[(5-methylthiophen-2-yl)methylamino]methyl]benzenecarboximidamide
CID 77028429
4-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77061661
3-[[(4,5-dimethylthiophen-2-yl)methylamino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 81521394
2-[[ethyl(thiophen-2-ylmethyl)amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369312
3,3,3-trifluoro-N'-hydroxy-2-[(thiophen-2-ylmethylamino)methyl]propanimidamide
CID 103369613
3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylethylamino)methyl]propanimidamide
CID 103369638
3,3,3-trifluoro-N'-hydroxy-2-[[(5-methylthiophen-2-yl)methylamino]methyl]propanimidamide
CID 103369672
2-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369758
3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylpropylamino)methyl]propanimidamide
CID 103369789
3,3,3-trifluoro-N'-hydroxy-2-[(1-thiophen-2-ylbutylamino)methyl]propanimidamide
CID 103369804
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369806
3,3,3-trifluoro-N'-hydroxy-2-[[(2-methyl-1-thiophen-2-ylpropyl)amino]methyl]propanimidamide
CID 103369808

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide (CID 77061641) is 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide is Cc1cc(CNCC(C)C(N)=NO)sc1C.
What is the InChIKey of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is VVABPLUMDREJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-7-4-10(16-9(7)3)6-13-5-8(2)11(12)14-15/h4,8,13,15H,5-6H2,1-3H3,(H2,12,14).
What are the key properties of 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 241.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylthiophen-2-yl)methylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 77061641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).