1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide

C11H16N4O2S — CID 80593805

IUPAC1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCCc2nccs2)CCC1
InChIInChI=1S/C11H16N4O2S/c12-9(15-17)11(3-1-4-11)10(16)14-5-2-8-13-6-7-18-8/h6-7,17H,1-5H2,(H2,12,15)(H,14,16)
InChIKeyJQTIXCKNWXBPJC-UHFFFAOYSA-N
MW268.34 g/mol
LogP0.72
Rot. Bonds5

About 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide

1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide (PubChem CID 80593805) has the molecular formula C11H16N4O2S and a molecular weight of 268.34 g/mol. Its IUPAC name is 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
PubChem CID80593805
Molecular FormulaC11H16N4O2S
Molecular Weight268.34 g/mol
Exact Mass268.10
IUPAC Name1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
SMILESN/C(=N/O)C1(C(=O)NCCc2nccs2)CCC1
InChIInChI=1S/C11H16N4O2S/c12-9(15-17)11(3-1-4-11)10(16)14-5-2-8-13-6-7-18-8/h6-7,17H,1-5H2,(H2,12,15)(H,14,16)
InChIKeyJQTIXCKNWXBPJC-UHFFFAOYSA-N
XLogP0.72
TPSA100.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 50.72
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide (CID 80593805) is 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide is N/C(=N/O)C1(C(=O)NCCc2nccs2)CCC1.
What is the InChIKey of 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide?
The InChIKey is JQTIXCKNWXBPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2S/c12-9(15-17)11(3-1-4-11)10(16)14-5-2-8-13-6-7-18-8/h6-7,17H,1-5H2,(H2,12,15)(H,14,16).
What are the key properties of 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide?
1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide has a molecular weight of 268.34 g/mol, XLogP of 0.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-N'-hydroxycarbamimidoyl]-N-[2-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80593805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).