2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide

C17H24N4O3S — CID 143658232

IUPAC2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide
SMILESC/C(N)=N\C(=S)C(CCCCCC(=O)NO)C(=O)Nc1ccccc1
InChIInChI=1S/C17H24N4O3S/c1-12(18)19-17(25)14(10-6-3-7-11-15(22)21-24)16(23)20-13-8-4-2-5-9-13/h2,4-5,8-9,14,24H,3,6-7,10-11H2,1H3,(H,20,23)(H,21,22)(H2,18,19,25)
InChIKeyKUKQAILYOOLGGA-UHFFFAOYSA-N
MW364.47 g/mol
LogP2.40
Rot. Bonds9

About 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide

2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide (PubChem CID 143658232) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide.

Molecular Properties

Compound Name2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide
PubChem CID143658232
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide
SMILESC/C(N)=N\C(=S)C(CCCCCC(=O)NO)C(=O)Nc1ccccc1
InChIInChI=1S/C17H24N4O3S/c1-12(18)19-17(25)14(10-6-3-7-11-15(22)21-24)16(23)20-13-8-4-2-5-9-13/h2,4-5,8-9,14,24H,3,6-7,10-11H2,1H3,(H,20,23)(H,21,22)(H2,18,19,25)
InChIKeyKUKQAILYOOLGGA-UHFFFAOYSA-N
XLogP2.40
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N'-hydroxy-N-phenyloctanediamide
CID 89108892
N'-hydroxy-2-methoxy-N-phenyloctanediamide
CID 25065930
(2S)-2-benzamido-N'-hydroxy-N-phenylheptanediamide
CID 131854526
N'-hydroxy-N-phenyloctanediamide;piperazine
CID 24824516
2-(cyclohexanecarbonylamino)-N'-hydroxy-N-phenyloctanediamide
CID 23557292
(2S)-2-[(4-tert-butylphenyl)carbamoylamino]-N'-hydroxy-N-phenyloctanediamide
CID 11676844
N'-hydroxy-N-phenyl-2-(thiophene-2-carbonylamino)octanediamide
CID 23557354
N-hydroxy-2-pentyl-N'-phenyloctanediamide
CID 134143927
N'-hydroxy-N-phenyl-2-prop-2-enoxyoctanediamide;methyl 8-anilino-8-oxo-7-prop-2-enoxyoctanoate
CID 159093312
N'-hydroxy-2-[(4-methoxyphenyl)methoxy]-N-phenylnonanediamide
CID 25066354
2-benzhydryl-N'-hydroxyoctanediamide
CID 87214895
(2S)-2-amino-N-phenyl-N'-phenylmethoxyoctanediamide
CID 72946637

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide?
The IUPAC name of 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide (CID 143658232) is 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide.
What is the SMILES notation for 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide?
The canonical SMILES for 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide is C/C(N)=N\C(=S)C(CCCCCC(=O)NO)C(=O)Nc1ccccc1.
What is the InChIKey of 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide?
The InChIKey is KUKQAILYOOLGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-12(18)19-17(25)14(10-6-3-7-11-15(22)21-24)16(23)20-13-8-4-2-5-9-13/h2,4-5,8-9,14,24H,3,6-7,10-11H2,1H3,(H,20,23)(H,21,22)(H2,18,19,25).
What are the key properties of 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide?
2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide has a molecular weight of 364.47 g/mol, XLogP of 2.40, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethylidenecarbamothioyl)-N'-hydroxy-N-phenyloctanediamide is sourced from PubChem (CID 143658232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).