N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide

C8H11N3O2S — CID 62666020

IUPACN-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide
SMILESNC(=S)CCCNC(=O)c1ccon1
InChIInChI=1S/C8H11N3O2S/c9-7(14)2-1-4-10-8(12)6-3-5-13-11-6/h3,5H,1-2,4H2,(H2,9,14)(H,10,12)
InChIKeySZYCTCFSJHEHTR-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.47
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide

N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide (PubChem CID 62666020) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide
PubChem CID62666020
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide
SMILESNC(=S)CCCNC(=O)c1ccon1
InChIInChI=1S/C8H11N3O2S/c9-7(14)2-1-4-10-8(12)6-3-5-13-11-6/h3,5H,1-2,4H2,(H2,9,14)(H,10,12)
InChIKeySZYCTCFSJHEHTR-UHFFFAOYSA-N
XLogP0.47
TPSA81.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide (CID 62666020) is N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide is NC(=S)CCCNC(=O)c1ccon1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide?
The InChIKey is SZYCTCFSJHEHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c9-7(14)2-1-4-10-8(12)6-3-5-13-11-6/h3,5H,1-2,4H2,(H2,9,14)(H,10,12).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide?
N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide has a molecular weight of 213.26 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 62666020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).