N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide

C13H24N2OS — CID 113224056

IUPACN-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
SMILESCCCCNC(=S)N1CCOC2CCCCC21
InChIInChI=1S/C13H24N2OS/c1-2-3-8-14-13(17)15-9-10-16-12-7-5-4-6-11(12)15/h11-12H,2-10H2,1H3,(H,14,17)
InChIKeyDBLGJNVYQSCPAB-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.30
Rot. Bonds3

About N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide

N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide (PubChem CID 113224056) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide.

Molecular Properties

Compound NameN-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
PubChem CID113224056
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC NameN-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
SMILESCCCCNC(=S)N1CCOC2CCCCC21
InChIInChI=1S/C13H24N2OS/c1-2-3-8-14-13(17)15-9-10-16-12-7-5-4-6-11(12)15/h11-12H,2-10H2,1H3,(H,14,17)
InChIKeyDBLGJNVYQSCPAB-UHFFFAOYSA-N
XLogP2.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide?
The IUPAC name of N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide (CID 113224056) is N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide.
What is the SMILES notation for N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide?
The canonical SMILES for N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide is CCCCNC(=S)N1CCOC2CCCCC21.
What is the InChIKey of N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide?
The InChIKey is DBLGJNVYQSCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c1-2-3-8-14-13(17)15-9-10-16-12-7-5-4-6-11(12)15/h11-12H,2-10H2,1H3,(H,14,17).
What are the key properties of N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide?
N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide has a molecular weight of 256.41 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide is sourced from PubChem (CID 113224056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).