N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

C11H21N3O4S — CID 76920246

IUPACN-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)NC1CCS(=O)(=O)C1)C(N)=NO
InChIInChI=1S/C11H21N3O4S/c1-3-11(4-2,9(12)14-16)10(15)13-8-5-6-19(17,18)7-8/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyWLNPNMREPQCWLK-UHFFFAOYSA-N
MW291.37 g/mol
LogP-0.16
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide

N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (PubChem CID 76920246) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
PubChem CID76920246
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
SMILESCCC(CC)(C(=O)NC1CCS(=O)(=O)C1)C(N)=NO
InChIInChI=1S/C11H21N3O4S/c1-3-11(4-2,9(12)14-16)10(15)13-8-5-6-19(17,18)7-8/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15)
InChIKeyWLNPNMREPQCWLK-UHFFFAOYSA-N
XLogP-0.16
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 5-0.16
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

2-cyano-N-(1,1-dioxothiolan-3-yl)-2-methylbutanamide
CID 114290964
2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-(2-hydroxycyclohexyl)butanamide
CID 76941448
2-amino-N-(1,1-dioxothian-3-yl)-2-methylbutanamide
CID 79811013
N-(1,1-dioxothiolan-3-yl)butanamide
CID 18573523
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
2-ethyl-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76921626
N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80591007
N,N'-bis[(3S)-1,1-dioxothiolan-3-yl]oxamide
CID 7102189
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
1-(1,1-dioxothian-3-yl)-2-ethylguanidine
CID 63922578
1-(1,1-dioxothiolan-3-yl)-2,3-diethylguanidine
CID 110913622
2-(dimethylaminocarbamoyl)-2-ethyl-N'-hydroxybutanimidamide
CID 83023535

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide (CID 76920246) is N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is CCC(CC)(C(=O)NC1CCS(=O)(=O)C1)C(N)=NO.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
The InChIKey is WLNPNMREPQCWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-3-11(4-2,9(12)14-16)10(15)13-8-5-6-19(17,18)7-8/h8,16H,3-7H2,1-2H3,(H2,12,14)(H,13,15).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide?
N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide has a molecular weight of 291.37 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide is sourced from PubChem (CID 76920246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).