N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide

C13H24N4O2S — CID 102889121

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCCN(C)C(=O)C1
InChIInChI=1S/C13H24N4O2S/c1-15-6-3-7-17(10-13(15)19)9-5-12(18)16(2)8-4-11(14)20/h3-10H2,1-2H3,(H2,14,20)
InChIKeyZLJGGGDZWCQHEB-UHFFFAOYSA-N
MW300.43 g/mol
LogP-0.32
Rot. Bonds6

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide (PubChem CID 102889121) has the molecular formula C13H24N4O2S and a molecular weight of 300.43 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide
PubChem CID102889121
Molecular FormulaC13H24N4O2S
Molecular Weight300.43 g/mol
Exact Mass300.16
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCCN(C)C(=O)C1
InChIInChI=1S/C13H24N4O2S/c1-15-6-3-7-17(10-13(15)19)9-5-12(18)16(2)8-4-11(14)20/h3-10H2,1-2H3,(H2,14,20)
InChIKeyZLJGGGDZWCQHEB-UHFFFAOYSA-N
XLogP-0.32
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methyl-7-oxo-1,4-diazepan-1-yl)acetamide
CID 143241112
2-[(3-amino-3-sulfanylidenepropyl)-methylamino]-N,N-diethylacetamide
CID 28387975
3-[[2-(Azepan-1-yl)-2-oxoethyl]-methylamino]propanethioamide
CID 28388155
3-(4-Methyl-1,4-diazepan-1-yl)-3-oxopropanethioamide
CID 28942547
N-(3-amino-3-sulfanylidenepropyl)-2-(diethylamino)-N-methylacetamide
CID 43290196
N-(3-amino-3-sulfanylidenepropyl)-2-(azepan-1-yl)-N-methylacetamide
CID 43290268
N-(3-amino-3-sulfanylidenepropyl)-2-(dipropylamino)-N-methylacetamide
CID 43290300
3-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylpropanamide
CID 43290387
2-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide
CID 43290388
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-oxopiperazin-1-yl)propanamide
CID 43290448
N-(3-amino-3-sulfanylidenepropyl)-2-(dimethylamino)-N-methylacetamide
CID 43290486
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-1,4-diazepan-1-yl)propanamide
CID 43290495

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide (CID 102889121) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide is CN(CCC(N)=S)C(=O)CCN1CCCN(C)C(=O)C1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide?
The InChIKey is ZLJGGGDZWCQHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2S/c1-15-6-3-7-17(10-13(15)19)9-5-12(18)16(2)8-4-11(14)20/h3-10H2,1-2H3,(H2,14,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide has a molecular weight of 300.43 g/mol, XLogP of -0.32, 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)-N-methyl-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)propanamide is sourced from PubChem (CID 102889121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).