4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide

C9H19N3O3S — CID 77027987

IUPAC4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide
SMILESNC(CCCNC1CCS(=O)(=O)CC1)=NO
InChIInChI=1S/C9H19N3O3S/c10-9(12-13)2-1-5-11-8-3-6-16(14,15)7-4-8/h8,11,13H,1-7H2,(H2,10,12)
InChIKeyLPHJBTVUTQKKLD-UHFFFAOYSA-N
MW249.34 g/mol
LogP-0.32
Rot. Bonds5

About 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide

4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide (PubChem CID 77027987) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide
PubChem CID77027987
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide
SMILESNC(CCCNC1CCS(=O)(=O)CC1)=NO
InChIInChI=1S/C9H19N3O3S/c10-9(12-13)2-1-5-11-8-3-6-16(14,15)7-4-8/h8,11,13H,1-7H2,(H2,10,12)
InChIKeyLPHJBTVUTQKKLD-UHFFFAOYSA-N
XLogP-0.32
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

5-[(1,1-dioxothian-4-yl)amino]pentanamide
CID 106233333
4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062138
N'-hydroxy-5-[(1-oxothian-4-yl)amino]pentanimidamide
CID 104864689
N'-hydroxy-4-[(4-propylcyclohexyl)amino]butanimidamide
CID 77031889
N'-hydroxy-4-(oxolan-3-ylamino)butanimidamide
CID 80713618
N-(1,1-dioxothian-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 43511552
N'-hydroxy-5-[(4-propylcyclohexyl)amino]pentanimidamide
CID 77031441
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypentanimidamide
CID 54966234
N'-hydroxy-4-[(2-methylcycloheptyl)amino]butanimidamide
CID 77073768
4-[(1,1-dioxothian-4-yl)amino]butan-2-ol
CID 64910901
4-(3-cyclopropylpropylamino)-N'-hydroxybutanimidamide
CID 104876518
5-amino-5-hydroxyiminopentanamide
CID 57368861

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide (CID 77027987) is 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide is NC(CCCNC1CCS(=O)(=O)CC1)=NO.
What is the InChIKey of 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide?
The InChIKey is LPHJBTVUTQKKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c10-9(12-13)2-1-5-11-8-3-6-16(14,15)7-4-8/h8,11,13H,1-7H2,(H2,10,12).
What are the key properties of 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide?
4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide has a molecular weight of 249.34 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-4-yl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 77027987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).