N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide

C8H13N5O2S — CID 77060452

IUPACN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1cnns1
InChIInChI=1S/C8H13N5O2S/c1-5(3-7(9)11-15)13(2)8(14)6-4-10-12-16-6/h4-5,15H,3H2,1-2H3,(H2,9,11)
InChIKeyOXBLHTOSEFWVHI-UHFFFAOYSA-N
MW243.29 g/mol
LogP0.14
Rot. Bonds4

About N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide

N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide (PubChem CID 77060452) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide
PubChem CID77060452
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC NameN-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide
SMILESCC(CC(N)=NO)N(C)C(=O)c1cnns1
InChIInChI=1S/C8H13N5O2S/c1-5(3-7(9)11-15)13(2)8(14)6-4-10-12-16-6/h4-5,15H,3H2,1-2H3,(H2,9,11)
InChIKeyOXBLHTOSEFWVHI-UHFFFAOYSA-N
XLogP0.14
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 50.14
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

N-(1-hydroxypropan-2-yl)-N-methylthiadiazole-5-carboxamide
CID 115765125
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-4-propylthiadiazole-5-carboxamide
CID 77059757
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylbenzamide
CID 76987704
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethylpyridine-3-carboxamide
CID 77072544
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,4-dimethylthiophene-3-carboxamide
CID 79808249
N-ethyl-N-methylthiadiazole-5-carboxamide
CID 127017419
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,5-dimethyl-1,2-oxazole-3-carboxamide
CID 77113489
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-3-chloro-N,4-dimethylthiophene-2-carboxamide
CID 103405004
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,2-dimethylpropanamide
CID 76987705
N-(2-amino-2-sulfanylideneethyl)-N-propan-2-ylthiadiazole-5-carboxamide
CID 65215567
N-(4-amino-4-hydroxyiminobutan-2-yl)-3-hydroxy-N-methylbenzamide
CID 76987839
N-(4-amino-4-hydroxyiminobutan-2-yl)-2,4,5-trifluoro-3-hydroxy-N-methylbenzamide
CID 76987520

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide (CID 77060452) is N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide is CC(CC(N)=NO)N(C)C(=O)c1cnns1.
What is the InChIKey of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide?
The InChIKey is OXBLHTOSEFWVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2S/c1-5(3-7(9)11-15)13(2)8(14)6-4-10-12-16-6/h4-5,15H,3H2,1-2H3,(H2,9,11).
What are the key properties of N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide?
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide has a molecular weight of 243.29 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 77060452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).