4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide

C11H16N2O2S — CID 64835154

IUPAC4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide
SMILESCC1(C)C2C(=O)N(CCCC(N)=S)C(=O)C21
InChIInChI=1S/C11H16N2O2S/c1-11(2)7-8(11)10(15)13(9(7)14)5-3-4-6(12)16/h7-8H,3-5H2,1-2H3,(H2,12,16)
InChIKeyFPPDPDMQXAROGF-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.69
Rot. Bonds4

About 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide

4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide (PubChem CID 64835154) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide.

Molecular Properties

Compound Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide
PubChem CID64835154
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide
SMILESCC1(C)C2C(=O)N(CCCC(N)=S)C(=O)C21
InChIInChI=1S/C11H16N2O2S/c1-11(2)7-8(11)10(15)13(9(7)14)5-3-4-6(12)16/h7-8H,3-5H2,1-2H3,(H2,12,16)
InChIKeyFPPDPDMQXAROGF-UHFFFAOYSA-N
XLogP0.69
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 103979570
3-(2-hydroxyethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64836115
4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114512643
ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64835654
5-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-(ethylamino)-2-methylpentanamide
CID 64837222
methyl 2-amino-6-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylhexanoate
CID 64837033
4-(3-methyl-2-oxopiperidin-1-yl)butanethioamide
CID 104680132
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbutanoic acid
CID 80540402
3-(3-amino-2-hydroxypropyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64834723
3-[(2R)-2-hydroxypropyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 103935403
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanethioamide
CID 62667369
4-(5,5-dimethyl-2-oxoazepan-1-yl)butanethioamide
CID 65284670

Frequently Asked Questions

What is the IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide?
The IUPAC name of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide (CID 64835154) is 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide.
What is the SMILES notation for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide?
The canonical SMILES for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide is CC1(C)C2C(=O)N(CCCC(N)=S)C(=O)C21.
What is the InChIKey of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide?
The InChIKey is FPPDPDMQXAROGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-11(2)7-8(11)10(15)13(9(7)14)5-3-4-6(12)16/h7-8H,3-5H2,1-2H3,(H2,12,16).
What are the key properties of 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide?
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide has a molecular weight of 240.33 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)butanethioamide is sourced from PubChem (CID 64835154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).