N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide

C11H19N3O4S — CID 80594289

IUPACN-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NC2CCCS(=O)(=O)C2)CCC1
InChIInChI=1S/C11H19N3O4S/c12-9(14-16)11(4-2-5-11)10(15)13-8-3-1-6-19(17,18)7-8/h8,16H,1-7H2,(H2,12,14)(H,13,15)
InChIKeyOAJNVNHJXNEZGY-UHFFFAOYSA-N
MW289.36 g/mol
LogP-0.40
Rot. Bonds3

About N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide

N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide (PubChem CID 80594289) has the molecular formula C11H19N3O4S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
PubChem CID80594289
Molecular FormulaC11H19N3O4S
Molecular Weight289.36 g/mol
Exact Mass289.11
IUPAC NameN-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
SMILESNC(=NO)C1(C(=O)NC2CCCS(=O)(=O)C2)CCC1
InChIInChI=1S/C11H19N3O4S/c12-9(14-16)11(4-2-5-11)10(15)13-8-3-1-6-19(17,18)7-8/h8,16H,1-7H2,(H2,12,14)(H,13,15)
InChIKeyOAJNVNHJXNEZGY-UHFFFAOYSA-N
XLogP-0.40
TPSA121.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 5-0.40
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

N-(1,1-dioxothiolan-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80591007
N-cyclooctyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80590605
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80590677
1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-4-yl)cycloheptane-1-carboxamide
CID 76919669
1-(N'-hydroxycarbamimidoyl)-N-(1-methylpiperidin-3-yl)cycloheptane-1-carboxamide
CID 76920923
N-(1-cyclopropylpyrrolidin-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80597560
1-(aminomethyl)-N-(1,1-dioxothian-3-yl)cyclopentane-1-carboxamide
CID 63921726
N-(1,1-dioxothian-3-yl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77013110
N-(4-ethylcyclohexyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76921140
1-(N'-hydroxycarbamimidoyl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)cyclobutane-1-carboxamide
CID 80599735
N-(1-ethylpiperidin-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76921404
N-(2,3-dihydro-1H-inden-2-yl)-1-[(E)-N'-hydroxycarbamimidoyl]cyclobutane-1-carboxamide
CID 107856124

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The IUPAC name of N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide (CID 80594289) is N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide is NC(=NO)C1(C(=O)NC2CCCS(=O)(=O)C2)CCC1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
The InChIKey is OAJNVNHJXNEZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O4S/c12-9(14-16)11(4-2-5-11)10(15)13-8-3-1-6-19(17,18)7-8/h8,16H,1-7H2,(H2,12,14)(H,13,15).
What are the key properties of N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide?
N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide has a molecular weight of 289.36 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80594289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).