N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide

C11H20N2OS — CID 115590645

IUPACN-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide
SMILESCC(C)NC(=S)N1CCOC2CCCC21
InChIInChI=1S/C11H20N2OS/c1-8(2)12-11(15)13-6-7-14-10-5-3-4-9(10)13/h8-10H,3-7H2,1-2H3,(H,12,15)
InChIKeyOYYWWIJCORQOND-UHFFFAOYSA-N
MW228.36 g/mol
LogP1.52
Rot. Bonds1

About N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide

N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide (PubChem CID 115590645) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide.

Molecular Properties

Compound NameN-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide
PubChem CID115590645
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC NameN-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide
SMILESCC(C)NC(=S)N1CCOC2CCCC21
InChIInChI=1S/C11H20N2OS/c1-8(2)12-11(15)13-6-7-14-10-5-3-4-9(10)13/h8-10H,3-7H2,1-2H3,(H,12,15)
InChIKeyOYYWWIJCORQOND-UHFFFAOYSA-N
XLogP1.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-sulfanylpropan-1-one
CID 107026890
(4aS,8aR)-N-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 27209341
(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid
CID 79010113
N-butyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioamide
CID 113224056
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
CID 104966101
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbothioylsulfanyl 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbodithioate
CID 145372138
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119742323
N,N-dimethyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 71684011
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-4-amino-3-methylbutan-1-one
CID 81086873
(4aR,7aR)-4-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 170523770
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N'-hydroxy-2-methyl-3-oxopropanimidamide
CID 76923829

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide?
The IUPAC name of N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide (CID 115590645) is N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide.
What is the SMILES notation for N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide?
The canonical SMILES for N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide is CC(C)NC(=S)N1CCOC2CCCC21.
What is the InChIKey of N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide?
The InChIKey is OYYWWIJCORQOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-8(2)12-11(15)13-6-7-14-10-5-3-4-9(10)13/h8-10H,3-7H2,1-2H3,(H,12,15).
What are the key properties of N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide?
N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide has a molecular weight of 228.36 g/mol, XLogP of 1.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide is sourced from PubChem (CID 115590645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).