2-aminobutyl N-hydroxybenzenecarboximidothioate

C11H16N2OS — CID 88836511

IUPAC2-aminobutyl N-hydroxybenzenecarboximidothioate
SMILESCCC(N)CSC(=NO)c1ccccc1
InChIInChI=1S/C11H16N2OS/c1-2-10(12)8-15-11(13-14)9-6-4-3-5-7-9/h3-7,10,14H,2,8,12H2,1H3
InChIKeyBJGIXKAAPMUHGX-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.29
Rot. Bonds4

About 2-aminobutyl N-hydroxybenzenecarboximidothioate

2-aminobutyl N-hydroxybenzenecarboximidothioate (PubChem CID 88836511) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 2-aminobutyl N-hydroxybenzenecarboximidothioate.

Molecular Properties

Compound Name2-aminobutyl N-hydroxybenzenecarboximidothioate
PubChem CID88836511
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name2-aminobutyl N-hydroxybenzenecarboximidothioate
SMILESCCC(N)CSC(=NO)c1ccccc1
InChIInChI=1S/C11H16N2OS/c1-2-10(12)8-15-11(13-14)9-6-4-3-5-7-9/h3-7,10,14H,2,8,12H2,1H3
InChIKeyBJGIXKAAPMUHGX-UHFFFAOYSA-N
XLogP2.29
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]sulfanylacetic acid
CID 15648119
1-phenylsulfanylbutan-2-amine
CID 24973194
3-(2-aminobutylsulfanyl)-2-phenylpropanehydrazide
CID 66227938
1-aminopropyl benzoate;copper
CID 70588917
(2S)-1-(2-chlorophenyl)sulfanylbutan-2-amine
CID 104932240
1-(2,2-difluoro-2-phenylethyl)sulfanylbutan-2-amine
CID 116789623
ethyl N-hydroxy-2-oxo-2-phenylethanimidate
CID 163663046
tribenzoyl(ethyl)phosphanium
CID 67361318
6-amino-4-methyl-1-phenyloctan-1-one
CID 167240077
(Z)-2-(methylideneamino)-1-(2-methylpropylsulfanyl)-2-phenylethenamine
CID 143726609
(1S)-1-phenylpropan-1-amine;1-phenylpropan-1-one
CID 160648144
N'-butan-2-ylbenzenecarboximidamide
CID 63174298

Frequently Asked Questions

What is the IUPAC name of 2-aminobutyl N-hydroxybenzenecarboximidothioate?
The IUPAC name of 2-aminobutyl N-hydroxybenzenecarboximidothioate (CID 88836511) is 2-aminobutyl N-hydroxybenzenecarboximidothioate.
What is the SMILES notation for 2-aminobutyl N-hydroxybenzenecarboximidothioate?
The canonical SMILES for 2-aminobutyl N-hydroxybenzenecarboximidothioate is CCC(N)CSC(=NO)c1ccccc1.
What is the InChIKey of 2-aminobutyl N-hydroxybenzenecarboximidothioate?
The InChIKey is BJGIXKAAPMUHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-2-10(12)8-15-11(13-14)9-6-4-3-5-7-9/h3-7,10,14H,2,8,12H2,1H3.
What are the key properties of 2-aminobutyl N-hydroxybenzenecarboximidothioate?
2-aminobutyl N-hydroxybenzenecarboximidothioate has a molecular weight of 224.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobutyl N-hydroxybenzenecarboximidothioate is sourced from PubChem (CID 88836511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).