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

C14H17FN4OS — CID 77009486

IUPAC3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
SMILESCc1ncsc1CN(C)Cc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C14H17FN4OS/c1-9-13(21-8-17-9)7-19(2)6-11-4-3-10(5-12(11)15)14(16)18-20/h3-5,8,20H,6-7H2,1-2H3,(H2,16,18)
InChIKeyZEHWQGDAGHPHGK-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.32
Rot. Bonds5

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

3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide (PubChem CID 77009486) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
PubChem CID77009486
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
SMILESCc1ncsc1CN(C)Cc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C14H17FN4OS/c1-9-13(21-8-17-9)7-19(2)6-11-4-3-10(5-12(11)15)14(16)18-20/h3-5,8,20H,6-7H2,1-2H3,(H2,16,18)
InChIKeyZEHWQGDAGHPHGK-UHFFFAOYSA-N
XLogP2.32
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.32
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

3-fluoro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 63837980
N'-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009557
[4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]methanamine
CID 64768539
3-chloro-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 102666263
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
4-fluoro-2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarbothioamide
CID 64763592
4-(aminomethyl)-3-fluoro-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 115366884
1-[4-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]ethanone
CID 63836431
1-[4-fluoro-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]-N-methylmethanamine
CID 107455085
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
1-(4-fluorophenyl)-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]butan-1-one
CID 63838556
3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]pyridine-2-carbothioamide
CID 63837965

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide (CID 77009486) is 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide is Cc1ncsc1CN(C)Cc1ccc(C(N)=NO)cc1F.
What is the InChIKey of 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide?
The InChIKey is ZEHWQGDAGHPHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-9-13(21-8-17-9)7-19(2)6-11-4-3-10(5-12(11)15)14(16)18-20/h3-5,8,20H,6-7H2,1-2H3,(H2,16,18).
What are the key properties of 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide?
3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide has a molecular weight of 308.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77009486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).