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

C13H15BrN4OS — CID 114892577

IUPAC5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide
SMILESCc1ncsc1CN(C)c1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C13H15BrN4OS/c1-8-12(20-7-16-8)6-18(2)11-4-3-9(14)5-10(11)13(15)17-19/h3-5,7,19H,6H2,1-2H3,(H2,15,17)
InChIKeyVMNXWCHZJQRGBP-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.94
Rot. Bonds4

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

5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide (PubChem CID 114892577) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide
PubChem CID114892577
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide
SMILESCc1ncsc1CN(C)c1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C13H15BrN4OS/c1-8-12(20-7-16-8)6-18(2)11-4-3-9(14)5-10(11)13(15)17-19/h3-5,7,19H,6H2,1-2H3,(H2,15,17)
InChIKeyVMNXWCHZJQRGBP-UHFFFAOYSA-N
XLogP2.94
TPSA74.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.94
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-bromo-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzaldehyde
CID 63836409
5-bromo-2-[1-(ethylamino)ethyl]-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 82954658
2-[(4-bromophenyl)methyl-methylamino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76944640
N'-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009557
1-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenyl]propan-1-one
CID 112677450
3-fluoro-N'-hydroxy-4-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009486
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388
4,5-difluoro-2-N-methyl-2-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzene-1,2-diamine
CID 112751823
3-N-methyl-3-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-2,3-diamine
CID 104540410
5-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114892475
1-[2-bromo-4-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]phenyl]ethanone
CID 114068684

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide?
The IUPAC name of 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide (CID 114892577) is 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide.
What is the SMILES notation for 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide?
The canonical SMILES for 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide is Cc1ncsc1CN(C)c1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide?
The InChIKey is VMNXWCHZJQRGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-8-12(20-7-16-8)6-18(2)11-4-3-9(14)5-10(11)13(15)17-19/h3-5,7,19H,6H2,1-2H3,(H2,15,17).
What are the key properties of 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide?
5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 355.26 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-hydroxy-2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 114892577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).