N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide

C12H17N3O3S — CID 64834739

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H17N3O3S/c1-14(4-2-9(13)19)10(16)3-5-15-11(17)7-6-8(7)12(15)18/h7-8H,2-6H2,1H3,(H2,13,19)
InChIKeyCTKCDXGNOZNUTG-UHFFFAOYSA-N
MW283.35 g/mol
LogP-0.48
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide (PubChem CID 64834739) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide
PubChem CID64834739
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN1C(=O)C2CC2C1=O
InChIInChI=1S/C12H17N3O3S/c1-14(4-2-9(13)19)10(16)3-5-15-11(17)7-6-8(7)12(15)18/h7-8H,2-6H2,1H3,(H2,13,19)
InChIKeyCTKCDXGNOZNUTG-UHFFFAOYSA-N
XLogP-0.48
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.48
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

N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide
CID 43592093
1-[3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-3-oxopropyl]piperidine-4-carboxamide
CID 43290344
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-methyl-2-oxoimidazol-1-yl)propanamide
CID 80581020
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 62994125
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-propan-2-ylpiperidin-1-yl)propanamide
CID 103495779
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide
CID 102889121
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[methyl-(1-methylpiperidin-4-yl)amino]propanamide
CID 43290375
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(2-oxo-1-pyridinyl)propanamide
CID 43290807
4-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114512643
N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 112625577
N-(3-amino-3-sulfanylidenepropyl)-3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-N-methylpropanamide
CID 63270737
N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide
CID 61220713

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide (CID 64834739) is N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCN1C(=O)C2CC2C1=O.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide?
The InChIKey is CTKCDXGNOZNUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-14(4-2-9(13)19)10(16)3-5-15-11(17)7-6-8(7)12(15)18/h7-8H,2-6H2,1H3,(H2,13,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide has a molecular weight of 283.35 g/mol, XLogP of -0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-N-methylpropanamide is sourced from PubChem (CID 64834739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).