3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide

C9H19N3O3S — CID 77028702

IUPAC3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c1-7(5-9(10)12-13)11-8-3-2-4-16(14,15)6-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12)
InChIKeyCPOJMODDBJQPCW-UHFFFAOYSA-N
MW249.34 g/mol
LogP-0.32
Rot. Bonds4

About 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide

3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide (PubChem CID 77028702) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide
PubChem CID77028702
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C9H19N3O3S/c1-7(5-9(10)12-13)11-8-3-2-4-16(14,15)6-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12)
InChIKeyCPOJMODDBJQPCW-UHFFFAOYSA-N
XLogP-0.32
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-0.32
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

(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
3-[(1,1-dioxothian-3-yl)amino]butanenitrile
CID 63922147
N-heptan-2-yl-1,1-dioxothian-3-amine
CID 63911252
3-[(1,1-dioxothian-3-yl)amino]-2-methylbutan-1-ol
CID 115901106
N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77013110
N'-hydroxy-3-(thiolan-3-ylamino)butanimidamide
CID 103063282
2-[(1,1-dioxothiolan-3-yl)amino]propan-1-ol
CID 61058037
1,1-dioxo-N-(1-pyrrolidin-2-ylpropan-2-yl)thian-3-amine
CID 79540198
N-cyclopropyl-2-[(1,1-dioxothian-3-yl)amino]propanamide
CID 63921950
1-(1,1-dioxothian-3-yl)-2-ethylguanidine
CID 63922578
3-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybutanimidamide
CID 76883640
N'-hydroxy-3-[(5-oxopyrrolidin-3-yl)amino]butanimidamide
CID 106189619

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide (CID 77028702) is 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide?
The InChIKey is CPOJMODDBJQPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-7(5-9(10)12-13)11-8-3-2-4-16(14,15)6-8/h7-8,11,13H,2-6H2,1H3,(H2,10,12).
What are the key properties of 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide?
3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide has a molecular weight of 249.34 g/mol, XLogP of -0.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-3-yl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77028702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).