3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide

C13H14F2N4OS — CID 81286419

IUPAC3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
SMILESCc1nc(CN(C)c2c(F)cc(C(N)=NO)cc2F)cs1
InChIInChI=1S/C13H14F2N4OS/c1-7-17-9(6-21-7)5-19(2)12-10(14)3-8(4-11(12)15)13(16)18-20/h3-4,6,20H,5H2,1-2H3,(H2,16,18)
InChIKeyFKFRBPYLWBWZFI-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.46
Rot. Bonds4

About 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide

3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide (PubChem CID 81286419) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
PubChem CID81286419
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
SMILESCc1nc(CN(C)c2c(F)cc(C(N)=NO)cc2F)cs1
InChIInChI=1S/C13H14F2N4OS/c1-7-17-9(6-21-7)5-19(2)12-10(14)3-8(4-11(12)15)13(16)18-20/h3-4,6,20H,5H2,1-2H3,(H2,16,18)
InChIKeyFKFRBPYLWBWZFI-UHFFFAOYSA-N
XLogP2.46
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(2-aminoethyl)-2,6-difluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 63787345
N'-hydroxy-2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 81277355
5-(N'-hydroxycarbamimidoyl)-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyridine-2-carboxamide
CID 77005170
N'-hydroxy-2-methyl-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanimidamide
CID 76930167
N'-hydroxy-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]propanimidamide
CID 76930177
N'-hydroxy-5-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]pentanimidamide
CID 76930176
1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]hydrazine
CID 89029484
N'-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)ethanimidamide
CID 57374618
2-(aminomethyl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 62306932
4-chloro-N'-hydroxy-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzenecarboximidamide
CID 114323384
2-(N'-hydroxycarbamimidoyl)-N,3-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 76923800
4-chloro-2-N-methyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,2-diamine
CID 115468828

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide (CID 81286419) is 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide is Cc1nc(CN(C)c2c(F)cc(C(N)=NO)cc2F)cs1.
What is the InChIKey of 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is FKFRBPYLWBWZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c1-7-17-9(6-21-7)5-19(2)12-10(14)3-8(4-11(12)15)13(16)18-20/h3-4,6,20H,5H2,1-2H3,(H2,16,18).
What are the key properties of 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide?
3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 312.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N'-hydroxy-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 81286419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).