4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide

C13H17N5O3S — CID 123206537

IUPAC4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide
SMILES[H]/N=C(\C)CC(=S)Nc1cc(NC(O)C(N)=O)ccc1C(N)=O
InChIInChI=1S/C13H17N5O3S/c1-6(14)4-10(22)18-9-5-7(17-13(21)12(16)20)2-3-8(9)11(15)19/h2-3,5,13-14,17,21H,4H2,1H3,(H2,15,19)(H2,16,20)(H,18,22)/b14-6+
InChIKeyKVEDYULQNNZDAE-MKMNVTDBSA-N
MW323.38 g/mol
LogP0.17
Rot. Bonds7

About 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide

4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide (PubChem CID 123206537) has the molecular formula C13H17N5O3S and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide.

Molecular Properties

Compound Name4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide
PubChem CID123206537
Molecular FormulaC13H17N5O3S
Molecular Weight323.38 g/mol
Exact Mass323.11
IUPAC Name4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide
SMILES[H]/N=C(\C)CC(=S)Nc1cc(NC(O)C(N)=O)ccc1C(N)=O
InChIInChI=1S/C13H17N5O3S/c1-6(14)4-10(22)18-9-5-7(17-13(21)12(16)20)2-3-8(9)11(15)19/h2-3,5,13-14,17,21H,4H2,1H3,(H2,15,19)(H2,16,20)(H,18,22)/b14-6+
InChIKeyKVEDYULQNNZDAE-MKMNVTDBSA-N
XLogP0.17
TPSA154.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.38
LogP ≤ 50.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide?
The IUPAC name of 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide (CID 123206537) is 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide.
What is the SMILES notation for 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide?
The canonical SMILES for 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide is [H]/N=C(\C)CC(=S)Nc1cc(NC(O)C(N)=O)ccc1C(N)=O.
What is the InChIKey of 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide?
The InChIKey is KVEDYULQNNZDAE-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H17N5O3S/c1-6(14)4-10(22)18-9-5-7(17-13(21)12(16)20)2-3-8(9)11(15)19/h2-3,5,13-14,17,21H,4H2,1H3,(H2,15,19)(H2,16,20)(H,18,22)/b14-6+.
What are the key properties of 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide?
4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide has a molecular weight of 323.38 g/mol, XLogP of 0.17, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-1-hydroxy-2-oxoethyl)amino]-2-(3-iminobutanethioylamino)benzamide is sourced from PubChem (CID 123206537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).