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

C12H17N3O2S — CID 61123583

IUPAC4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(C(N)=S)(N2C(=O)C3CC3C2=O)CC1
InChIInChI=1S/C12H17N3O2S/c1-14-4-2-12(3-5-14,11(13)18)15-9(16)7-6-8(7)10(15)17/h7-8H,2-6H2,1H3,(H2,13,18)
InChIKeyXKVIUFDOHXNCCJ-UHFFFAOYSA-N
MW267.35 g/mol
LogP-0.26
Rot. Bonds2

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

4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide (PubChem CID 61123583) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide.

Molecular Properties

Compound Name4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide
PubChem CID61123583
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide
SMILESCN1CCC(C(N)=S)(N2C(=O)C3CC3C2=O)CC1
InChIInChI=1S/C12H17N3O2S/c1-14-4-2-12(3-5-14,11(13)18)15-9(16)7-6-8(7)10(15)17/h7-8H,2-6H2,1H3,(H2,13,18)
InChIKeyXKVIUFDOHXNCCJ-UHFFFAOYSA-N
XLogP-0.26
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-4-ethylcyclohexane-1-carbothioamide
CID 61122122
1-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)cyclohexane-1-carbothioamide
CID 61124904
1-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 103979554
1-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-4-methylcyclohexane-1-carbothioamide
CID 103551887
1-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)cyclohexane-1-carbothioamide
CID 64837060
1-methyl-4-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)piperidine-4-carbonitrile
CID 114392229
1-(4-methyl-2,6-dioxopiperidin-1-yl)cyclohexane-1-carbothioamide
CID 55156740
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-4-methylcyclohexane-1-carbothioamide
CID 79875974
1-(3,3-diethyl-2,5-dioxopyrrolidin-1-yl)-4-methylcyclohexane-1-carbothioamide
CID 61124712
1-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopentane-1-carbothioamide
CID 79875812
2-[1-(hydroxymethyl)cyclopropyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392860
4-methoxy-1-methylpiperidine-4-carboxamide
CID 89303192

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide?
The IUPAC name of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide (CID 61123583) is 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide.
What is the SMILES notation for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide?
The canonical SMILES for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide is CN1CCC(C(N)=S)(N2C(=O)C3CC3C2=O)CC1.
What is the InChIKey of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide?
The InChIKey is XKVIUFDOHXNCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-14-4-2-12(3-5-14,11(13)18)15-9(16)7-6-8(7)10(15)17/h7-8H,2-6H2,1H3,(H2,13,18).
What are the key properties of 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide?
4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide has a molecular weight of 267.35 g/mol, XLogP of -0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbothioamide is sourced from PubChem (CID 61123583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).