N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide

C9H11N3O2S — CID 155530152

IUPACN-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCCN=C=S)c1ccno1
InChIInChI=1S/C9H11N3O2S/c13-9(8-3-6-12-14-8)11-5-2-1-4-10-7-15/h3,6H,1-2,4-5H2,(H,11,13)
InChIKeyHJIGQIYDDJDZIH-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.29
Rot. Bonds6

About N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide

N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide (PubChem CID 155530152) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide
PubChem CID155530152
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC NameN-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide
SMILESO=C(NCCCCN=C=S)c1ccno1
InChIInChI=1S/C9H11N3O2S/c13-9(8-3-6-12-14-8)11-5-2-1-4-10-7-15/h3,6H,1-2,4-5H2,(H,11,13)
InChIKeyHJIGQIYDDJDZIH-UHFFFAOYSA-N
XLogP1.29
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide (CID 155530152) is N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide is O=C(NCCCCN=C=S)c1ccno1.
What is the InChIKey of N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide?
The InChIKey is HJIGQIYDDJDZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c13-9(8-3-6-12-14-8)11-5-2-1-4-10-7-15/h3,6H,1-2,4-5H2,(H,11,13).
What are the key properties of N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide?
N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide has a molecular weight of 225.27 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isothiocyanatobutyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 155530152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).