N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide

C12H20N2OS — CID 14688711

IUPACN-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide
SMILESCC(=S)N[C@H]1CC[C@H]2C(C(C)(C)C)=NO[C@@H]12
InChIInChI=1S/C12H20N2OS/c1-7(16)13-9-6-5-8-10(9)15-14-11(8)12(2,3)4/h8-10H,5-6H2,1-4H3,(H,13,16)/t8-,9+,10-/m1/s1
InChIKeyQLCKIONBKZDNQJ-KXUCPTDWSA-N
MW240.37 g/mol
LogP2.50
Rot. Bonds1

About N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide

N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide (PubChem CID 14688711) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide.

Molecular Properties

Compound NameN-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide
PubChem CID14688711
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC NameN-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide
SMILESCC(=S)N[C@H]1CC[C@H]2C(C(C)(C)C)=NO[C@@H]12
InChIInChI=1S/C12H20N2OS/c1-7(16)13-9-6-5-8-10(9)15-14-11(8)12(2,3)4/h8-10H,5-6H2,1-4H3,(H,13,16)/t8-,9+,10-/m1/s1
InChIKeyQLCKIONBKZDNQJ-KXUCPTDWSA-N
XLogP2.50
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide?
The IUPAC name of N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide (CID 14688711) is N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide.
What is the SMILES notation for N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide?
The canonical SMILES for N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide is CC(=S)N[C@H]1CC[C@H]2C(C(C)(C)C)=NO[C@@H]12.
What is the InChIKey of N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide?
The InChIKey is QLCKIONBKZDNQJ-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-7(16)13-9-6-5-8-10(9)15-14-11(8)12(2,3)4/h8-10H,5-6H2,1-4H3,(H,13,16)/t8-,9+,10-/m1/s1.
What are the key properties of N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide?
N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide has a molecular weight of 240.37 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]ethanethioamide is sourced from PubChem (CID 14688711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).