N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide

C9H16N4OS — CID 77031370

IUPACN'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide
SMILESCc1ncc(CNC(C)CC(N)=NO)s1
InChIInChI=1S/C9H16N4OS/c1-6(3-9(10)13-14)11-4-8-5-12-7(2)15-8/h5-6,11,14H,3-4H2,1-2H3,(H2,10,13)
InChIKeyPITSAZKTUXXBEQ-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.07
Rot. Bonds5

About N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide

N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide (PubChem CID 77031370) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide
PubChem CID77031370
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC NameN'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide
SMILESCc1ncc(CNC(C)CC(N)=NO)s1
InChIInChI=1S/C9H16N4OS/c1-6(3-9(10)13-14)11-4-8-5-12-7(2)15-8/h5-6,11,14H,3-4H2,1-2H3,(H2,10,13)
InChIKeyPITSAZKTUXXBEQ-UHFFFAOYSA-N
XLogP1.07
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
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

N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]pentanimidamide
CID 77031820
(3Z)-3-amino-3-hydroxyimino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 109374476
N-[(2-methyl-1,3-thiazol-5-yl)methyl]hexan-2-amine
CID 61281607
methyl 3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 60941784
methyl (2R,3S)-3-hydroxy-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 99834931
methyl 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 115353240
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61224120
1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 60941890
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 93367091
1-(1-methylcyclopropyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 61282955
N,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanamide
CID 115747429
3-[[2-(diethylamino)-1,3-thiazol-5-yl]methylamino]butanamide
CID 115870437

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide (CID 77031370) is N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide is Cc1ncc(CNC(C)CC(N)=NO)s1.
What is the InChIKey of N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide?
The InChIKey is PITSAZKTUXXBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-6(3-9(10)13-14)11-4-8-5-12-7(2)15-8/h5-6,11,14H,3-4H2,1-2H3,(H2,10,13).
What are the key properties of N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide?
N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide has a molecular weight of 228.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanimidamide is sourced from PubChem (CID 77031370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).