N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide

C11H19N3O2S2 — CID 114237250

IUPACN-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide
SMILESCSC1CCCN(C(=O)C(=O)NCC(N)=S)CC1
InChIInChI=1S/C11H19N3O2S2/c1-18-8-3-2-5-14(6-4-8)11(16)10(15)13-7-9(12)17/h8H,2-7H2,1H3,(H2,12,17)(H,13,15)
InChIKeyHRQDMUVFYXKGMT-UHFFFAOYSA-N
MW289.43 g/mol
LogP0.13
Rot. Bonds3

About N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide

N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide (PubChem CID 114237250) has the molecular formula C11H19N3O2S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide
PubChem CID114237250
Molecular FormulaC11H19N3O2S2
Molecular Weight289.43 g/mol
Exact Mass289.09
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide
SMILESCSC1CCCN(C(=O)C(=O)NCC(N)=S)CC1
InChIInChI=1S/C11H19N3O2S2/c1-18-8-3-2-5-14(6-4-8)11(16)10(15)13-7-9(12)17/h8H,2-7H2,1H3,(H2,12,17)(H,13,15)
InChIKeyHRQDMUVFYXKGMT-UHFFFAOYSA-N
XLogP0.13
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 61242979
2-(4-methylsulfanylazepane-1-carbonyl)butanethioamide
CID 114237249
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide
CID 55218156
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide
CID 103533588
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
CID 65321100
1-(4-methylsulfanylazepan-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 114237053
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
CID 81116334
N-(2-amino-2-sulfanylideneethyl)-2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 61407405
3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone
CID 114238455
2-chloro-1-(4-methylsulfanylpiperidin-1-yl)prop-2-en-1-one
CID 131151202
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
CID 114236760
2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid
CID 114237984

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide (CID 114237250) is N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide is CSC1CCCN(C(=O)C(=O)NCC(N)=S)CC1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide?
The InChIKey is HRQDMUVFYXKGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S2/c1-18-8-3-2-5-14(6-4-8)11(16)10(15)13-7-9(12)17/h8H,2-7H2,1H3,(H2,12,17)(H,13,15).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide?
N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide has a molecular weight of 289.43 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-2-(4-methylsulfanylazepan-1-yl)-2-oxoacetamide is sourced from PubChem (CID 114237250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).