N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide

C12H24N4O3S2 — CID 62994125

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N4O3S2/c1-14(5-3-11(13)20)12(17)4-6-15-7-9-16(10-8-15)21(2,18)19/h3-10H2,1-2H3,(H2,13,20)
InChIKeyGCPZKVSUYBGINO-UHFFFAOYSA-N
MW336.48 g/mol
LogP-0.91
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide (PubChem CID 62994125) has the molecular formula C12H24N4O3S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide
PubChem CID62994125
Molecular FormulaC12H24N4O3S2
Molecular Weight336.48 g/mol
Exact Mass336.13
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C12H24N4O3S2/c1-14(5-3-11(13)20)12(17)4-6-15-7-9-16(10-8-15)21(2,18)19/h3-10H2,1-2H3,(H2,13,20)
InChIKeyGCPZKVSUYBGINO-UHFFFAOYSA-N
XLogP-0.91
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide (CID 62994125) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide is CN(CCC(N)=S)C(=O)CCN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide?
The InChIKey is GCPZKVSUYBGINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O3S2/c1-14(5-3-11(13)20)12(17)4-6-15-7-9-16(10-8-15)21(2,18)19/h3-10H2,1-2H3,(H2,13,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide has a molecular weight of 336.48 g/mol, XLogP of -0.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide is sourced from PubChem (CID 62994125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).