N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide

C11H21N3O2S — CID 83136385

IUPACN-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide
SMILESCCC(NC(=O)CC1CCSCC1)C(N)=NO
InChIInChI=1S/C11H21N3O2S/c1-2-9(11(12)14-16)13-10(15)7-8-3-5-17-6-4-8/h8-9,16H,2-7H2,1H3,(H2,12,14)(H,13,15)
InChIKeyGXTWDVDMQRVXKL-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.16
Rot. Bonds5

About N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide

N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide (PubChem CID 83136385) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide
PubChem CID83136385
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC NameN-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide
SMILESCCC(NC(=O)CC1CCSCC1)C(N)=NO
InChIInChI=1S/C11H21N3O2S/c1-2-9(11(12)14-16)13-10(15)7-8-3-5-17-6-4-8/h8-9,16H,2-7H2,1H3,(H2,12,14)(H,13,15)
InChIKeyGXTWDVDMQRVXKL-UHFFFAOYSA-N
XLogP1.16
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-propan-2-yl-2-(thian-4-yl)acetamide
CID 80708318
1-(1-amino-1-hydroxyiminobutan-2-yl)-3-cyclopropylurea
CID 76954547
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-cyclopentylacetamide
CID 77038541
3-amino-3-hydroxyimino-2-methyl-N-(thian-4-ylmethyl)propanamide
CID 104866186
2-[(2-cycloheptylacetyl)amino]butanoic acid
CID 115909894
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-2-(thian-4-yl)acetamide
CID 83136109
2-(dicyclopropylmethylamino)-N'-hydroxybutanimidamide
CID 77032817
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-(thian-4-yl)acetamide
CID 83137418
2-[(2-cyclopropylacetyl)amino]pentanoic acid
CID 43630437
N-(1-amino-1-hydroxyiminobutan-2-yl)oxane-2-carboxamide
CID 76937420
4-methyl-1-(thian-4-yl)pent-4-en-2-one
CID 105112648

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide?
The IUPAC name of N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide (CID 83136385) is N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide.
What is the SMILES notation for N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide?
The canonical SMILES for N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide is CCC(NC(=O)CC1CCSCC1)C(N)=NO.
What is the InChIKey of N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide?
The InChIKey is GXTWDVDMQRVXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-2-9(11(12)14-16)13-10(15)7-8-3-5-17-6-4-8/h8-9,16H,2-7H2,1H3,(H2,12,14)(H,13,15).
What are the key properties of N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide?
N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide has a molecular weight of 259.37 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-hydroxyiminobutan-2-yl)-2-(thian-4-yl)acetamide is sourced from PubChem (CID 83136385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).