1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide

C13H20N2O2S — CID 80589326

IUPAC1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCOC3CCCC32)CCC1
InChIInChI=1S/C13H20N2O2S/c14-11(18)13(5-2-6-13)12(16)15-7-8-17-10-4-1-3-9(10)15/h9-10H,1-8H2,(H2,14,18)
InChIKeyKTGFRSBHRAKLNK-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.22
Rot. Bonds2

About 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide

1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide (PubChem CID 80589326) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide.

Molecular Properties

Compound Name1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide
PubChem CID80589326
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide
SMILESNC(=S)C1(C(=O)N2CCOC3CCCC32)CCC1
InChIInChI=1S/C13H20N2O2S/c14-11(18)13(5-2-6-13)12(16)15-7-8-17-10-4-1-3-9(10)15/h9-10H,1-8H2,(H2,14,18)
InChIKeyKTGFRSBHRAKLNK-UHFFFAOYSA-N
XLogP1.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]oxazine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461468
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
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(1-amino-3-ethoxy-2,2-dimethylcyclobutyl)methanone
CID 114829028
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboximidamide;hydrochloride
CID 122163365
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2,3-diiodo-4-oxobutanamide
CID 146236098
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119733982
methyl 1-(1-carbamothioylcyclobutanecarbonyl)piperidine-2-carboxylate
CID 115534684
N-propan-2-yl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbothioamide
CID 115590645
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(1-aminocyclohexyl)ethanone
CID 64677938
1-(azetidine-1-carbonyl)cyclopentane-1-carbothioamide
CID 126980533
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-propylpiperidin-4-yl)methanone
CID 63128249

Frequently Asked Questions

What is the IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide?
The IUPAC name of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide (CID 80589326) is 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide.
What is the SMILES notation for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide?
The canonical SMILES for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide is NC(=S)C1(C(=O)N2CCOC3CCCC32)CCC1.
What is the InChIKey of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide?
The InChIKey is KTGFRSBHRAKLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c14-11(18)13(5-2-6-13)12(16)15-7-8-17-10-4-1-3-9(10)15/h9-10H,1-8H2,(H2,14,18).
What are the key properties of 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide?
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide has a molecular weight of 268.38 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carbothioamide is sourced from PubChem (CID 80589326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).