S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate

C11H17N3O3S — CID 130325123

IUPACS-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate
SMILESCC(C)C(=O)N1CCCC12CN(SC(N)=O)C2=O
InChIInChI=1S/C11H17N3O3S/c1-7(2)8(15)13-5-3-4-11(13)6-14(9(11)16)18-10(12)17/h7H,3-6H2,1-2H3,(H2,12,17)
InChIKeyPKIDCWJOQGKDCW-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.57
Rot. Bonds2

About S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate

S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate (PubChem CID 130325123) has the molecular formula C11H17N3O3S and a molecular weight of 271.34 g/mol. Its IUPAC name is S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate.

Molecular Properties

Compound NameS-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate
PubChem CID130325123
Molecular FormulaC11H17N3O3S
Molecular Weight271.34 g/mol
Exact Mass271.10
IUPAC NameS-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate
SMILESCC(C)C(=O)N1CCCC12CN(SC(N)=O)C2=O
InChIInChI=1S/C11H17N3O3S/c1-7(2)8(15)13-5-3-4-11(13)6-14(9(11)16)18-10(12)17/h7H,3-6H2,1-2H3,(H2,12,17)
InChIKeyPKIDCWJOQGKDCW-UHFFFAOYSA-N
XLogP0.57
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate?
The IUPAC name of S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate (CID 130325123) is S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate.
What is the SMILES notation for S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate?
The canonical SMILES for S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate is CC(C)C(=O)N1CCCC12CN(SC(N)=O)C2=O.
What is the InChIKey of S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate?
The InChIKey is PKIDCWJOQGKDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S/c1-7(2)8(15)13-5-3-4-11(13)6-14(9(11)16)18-10(12)17/h7H,3-6H2,1-2H3,(H2,12,17).
What are the key properties of S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate?
S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate has a molecular weight of 271.34 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[5-(2-methylpropanoyl)-3-oxo-2,5-diazaspiro[3.4]octan-2-yl]] carbamothioate is sourced from PubChem (CID 130325123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).