N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide

C14H28N4OS — CID 62772671

IUPACN-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide
SMILESCCC(C)N1CCN(CC(=O)N(C)CCC(N)=S)CC1
InChIInChI=1S/C14H28N4OS/c1-4-12(2)18-9-7-17(8-10-18)11-14(19)16(3)6-5-13(15)20/h12H,4-11H2,1-3H3,(H2,15,20)
InChIKeyDBJMSGPKSXVIRZ-UHFFFAOYSA-N
MW300.47 g/mol
LogP0.54
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide

N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide (PubChem CID 62772671) has the molecular formula C14H28N4OS and a molecular weight of 300.47 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide
PubChem CID62772671
Molecular FormulaC14H28N4OS
Molecular Weight300.47 g/mol
Exact Mass300.20
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide
SMILESCCC(C)N1CCN(CC(=O)N(C)CCC(N)=S)CC1
InChIInChI=1S/C14H28N4OS/c1-4-12(2)18-9-7-17(8-10-18)11-14(19)16(3)6-5-13(15)20/h12H,4-11H2,1-3H3,(H2,15,20)
InChIKeyDBJMSGPKSXVIRZ-UHFFFAOYSA-N
XLogP0.54
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 50.54
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

N-(3-amino-3-sulfanylidenepropyl)-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
CID 43290470
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
CID 43290460
2-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide
CID 43290388
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-propan-2-ylpiperidin-1-yl)propanamide
CID 103495779
N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide
CID 43592093
3-(4-butan-2-ylpiperazin-1-yl)propanamide
CID 62772700
N-(3-amino-3-sulfanylidenepropyl)-2-(2-ethylpiperidin-1-yl)-N-methylacetamide
CID 43290617
N-(3-amino-3-sulfanylidenepropyl)-2-[bis(3-methylbutyl)amino]-N-methylacetamide
CID 107869864
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-[methyl(2-pyrrolidin-1-ylethyl)amino]propanamide
CID 63207759
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 62994125
N-(3-amino-3-sulfanylidenepropyl)-2-(2,3-dimethylpiperidin-1-yl)-N-methylacetamide
CID 62123382
N-(3-amino-3-sulfanylidenepropyl)-2-ethoxy-N-methylacetamide
CID 28780497

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide (CID 62772671) is N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide is CCC(C)N1CCN(CC(=O)N(C)CCC(N)=S)CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide?
The InChIKey is DBJMSGPKSXVIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4OS/c1-4-12(2)18-9-7-17(8-10-18)11-14(19)16(3)6-5-13(15)20/h12H,4-11H2,1-3H3,(H2,15,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide?
N-(3-amino-3-sulfanylidenepropyl)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide has a molecular weight of 300.47 g/mol, XLogP of 0.54, 7 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)-2-(4-butan-2-ylpiperazin-1-yl)-N-methylacetamide is sourced from PubChem (CID 62772671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).