1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide

C14H20N2O2S — CID 64837060

IUPAC1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide
SMILESCC1(C)C2C(=O)N(C3(C(N)=S)CCCCC3)C(=O)C21
InChIInChI=1S/C14H20N2O2S/c1-13(2)8-9(13)11(18)16(10(8)17)14(12(15)19)6-4-3-5-7-14/h8-9H,3-7H2,1-2H3,(H2,15,19)
InChIKeyXCXQECXBERPYRC-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.62
Rot. Bonds2

About 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide

1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide (PubChem CID 64837060) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide
PubChem CID64837060
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide
SMILESCC1(C)C2C(=O)N(C3(C(N)=S)CCCCC3)C(=O)C21
InChIInChI=1S/C14H20N2O2S/c1-13(2)8-9(13)11(18)16(10(8)17)14(12(15)19)6-4-3-5-7-14/h8-9H,3-7H2,1-2H3,(H2,15,19)
InChIKeyXCXQECXBERPYRC-UHFFFAOYSA-N
XLogP1.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.62
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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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide?
The IUPAC name of 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide (CID 64837060) is 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide?
The canonical SMILES for 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide is CC1(C)C2C(=O)N(C3(C(N)=S)CCCCC3)C(=O)C21.
What is the InChIKey of 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide?
The InChIKey is XCXQECXBERPYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-13(2)8-9(13)11(18)16(10(8)17)14(12(15)19)6-4-3-5-7-14/h8-9H,3-7H2,1-2H3,(H2,15,19).
What are the key properties of 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide?
1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide has a molecular weight of 280.39 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide is sourced from PubChem (CID 64837060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).