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

C12H15N5OS — CID 77059764

IUPACN'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide
SMILESCc1nnc(N(C)Cc2cccc(C(N)=NO)c2)s1
InChIInChI=1S/C12H15N5OS/c1-8-14-15-12(19-8)17(2)7-9-4-3-5-10(6-9)11(13)16-18/h3-6,18H,7H2,1-2H3,(H2,13,16)
InChIKeyZCSLMPKEJNFDKR-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.58
Rot. Bonds4

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

N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 77059764) has the molecular formula C12H15N5OS and a molecular weight of 277.35 g/mol. Its IUPAC name is N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID77059764
Molecular FormulaC12H15N5OS
Molecular Weight277.35 g/mol
Exact Mass277.10
IUPAC NameN'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide
SMILESCc1nnc(N(C)Cc2cccc(C(N)=NO)c2)s1
InChIInChI=1S/C12H15N5OS/c1-8-14-15-12(19-8)17(2)7-9-4-3-5-10(6-9)11(13)16-18/h3-6,18H,7H2,1-2H3,(H2,13,16)
InChIKeyZCSLMPKEJNFDKR-UHFFFAOYSA-N
XLogP1.58
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
CID 64983150
3-[[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 114786461
N-benzyl-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 58663770
N'-hydroxy-3-[[methyl-(5-methyl-2-pyridinyl)amino]methyl]benzenecarboximidamide
CID 76979072
3-[[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77064387
3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 114869106
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76903702
N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
N'-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009557
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
3-[[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 79713240
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide (CID 77059764) is N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide is Cc1nnc(N(C)Cc2cccc(C(N)=NO)c2)s1.
What is the InChIKey of N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is ZCSLMPKEJNFDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5OS/c1-8-14-15-12(19-8)17(2)7-9-4-3-5-10(6-9)11(13)16-18/h3-6,18H,7H2,1-2H3,(H2,13,16).
What are the key properties of N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 277.35 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 77059764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).