2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide

C13H25N3O2S — CID 104866189

IUPAC2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide
SMILESCCC(CC)(C(=O)NCC1CCSCC1)C(N)=NO
InChIInChI=1S/C13H25N3O2S/c1-3-13(4-2,11(14)16-18)12(17)15-9-10-5-7-19-8-6-10/h10,18H,3-9H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyDDZKNYUDNOIIOH-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.80
Rot. Bonds6

About 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide (PubChem CID 104866189) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide.

Molecular Properties

Compound Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide
PubChem CID104866189
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide
SMILESCCC(CC)(C(=O)NCC1CCSCC1)C(N)=NO
InChIInChI=1S/C13H25N3O2S/c1-3-13(4-2,11(14)16-18)12(17)15-9-10-5-7-19-8-6-10/h10,18H,3-9H2,1-2H3,(H2,14,16)(H,15,17)
InChIKeyDDZKNYUDNOIIOH-UHFFFAOYSA-N
XLogP1.80
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.80
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

2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-[2-(trifluoromethylsulfanyl)ethyl]butanamide
CID 106432173
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-methylsulfonylethyl)butanamide
CID 76920088
2-ethyl-N'-hydroxy-2-(thiomorpholine-4-carbonyl)butanimidamide
CID 76920527
N-(1,1-dioxothian-4-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76920621
2-ethyl-N'-hydroxy-2-(1-oxo-1,4-thiazinane-4-carbonyl)butanimidamide
CID 76921048
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(3-methylsulfonylpropyl)butanamide
CID 76921121
2-ethyl-N'-hydroxy-2-(1,4-thiazepane-4-carbonyl)butanimidamide
CID 76921282
N'-hydroxy-2-(thiomorpholine-4-carbonyl)butanimidamide
CID 76926304
N-[(1,1-dioxothiolan-3-yl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76936448
3-amino-3-hydroxyimino-2,2-dimethyl-N-(3-methylsulfanylpropyl)propanamide
CID 76996491
1-(N'-hydroxycarbamimidoyl)-N-(2-methyl-3-methylsulfanylpropyl)cyclopentane-1-carboxamide
CID 76996493
4-(N'-hydroxycarbamimidoyl)-N-(2-methyl-3-methylsulfanylpropyl)oxane-4-carboxamide
CID 76996494

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide?
The IUPAC name of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide (CID 104866189) is 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide.
What is the SMILES notation for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide?
The canonical SMILES for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide is CCC(CC)(C(=O)NCC1CCSCC1)C(N)=NO.
What is the InChIKey of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide?
The InChIKey is DDZKNYUDNOIIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-3-13(4-2,11(14)16-18)12(17)15-9-10-5-7-19-8-6-10/h10,18H,3-9H2,1-2H3,(H2,14,16)(H,15,17).
What are the key properties of 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide?
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide has a molecular weight of 287.43 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(thian-4-ylmethyl)butanamide is sourced from PubChem (CID 104866189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).