2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide

C13H26N4O2S — CID 106326721

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide
SMILESCCC(CC)(C(=O)NCCN1CCSCC1)C(N)=NO
InChIInChI=1S/C13H26N4O2S/c1-3-13(4-2,11(14)16-19)12(18)15-5-6-17-7-9-20-10-8-17/h19H,3-10H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyGPIDYASVDFZDHE-UHFFFAOYSA-N
MW302.44 g/mol
LogP0.70
Rot. Bonds7

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide (PubChem CID 106326721) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide
PubChem CID106326721
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide
SMILESCCC(CC)(C(=O)NCCN1CCSCC1)C(N)=NO
InChIInChI=1S/C13H26N4O2S/c1-3-13(4-2,11(14)16-19)12(18)15-5-6-17-7-9-20-10-8-17/h19H,3-10H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyGPIDYASVDFZDHE-UHFFFAOYSA-N
XLogP0.70
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-amino-3-hydroxyimino-2,2-dimethyl-N-(2-thiomorpholin-4-ylethyl)propanamide
CID 106326717
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide
CID 104866189
N-(2-ethoxyethyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920697
2,2,3,3,3-pentafluoro-N-(2-thiomorpholin-4-ylethyl)propanamide
CID 114174018
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813710
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(methylsulfamoyl)ethyl]butanamide
CID 106341719
(2S)-2-amino-N-(2-thiomorpholin-4-ylethyl)pentanamide
CID 106325399
1-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)cyclopentane-1-carboxamide
CID 106326711
N-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 106279632
3-amino-N-(2-thiomorpholin-4-ylethyl)hexanamide
CID 106325226
2-amino-3-methyl-N-(2-thiomorpholin-4-ylethyl)butanamide
CID 103813658
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(1,3-thiazol-2-yl)ethyl]butanamide
CID 76988657

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide (CID 106326721) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide is CCC(CC)(C(=O)NCCN1CCSCC1)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide?
The InChIKey is GPIDYASVDFZDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-3-13(4-2,11(14)16-19)12(18)15-5-6-17-7-9-20-10-8-17/h19H,3-10H2,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide has a molecular weight of 302.44 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-thiomorpholin-4-ylethyl)butanamide is sourced from PubChem (CID 106326721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).