N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide

C13H26N4O2S — CID 43592093

IUPACN-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCN(CCO)CC1
InChIInChI=1S/C13H26N4O2S/c1-15(4-2-12(14)20)13(19)3-5-16-6-8-17(9-7-16)10-11-18/h18H,2-11H2,1H3,(H2,14,20)
InChIKeyQKQGTECYNAAKAJ-UHFFFAOYSA-N
MW302.44 g/mol
LogP-0.88
Rot. Bonds8

About N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide

N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide (PubChem CID 43592093) has the molecular formula C13H26N4O2S and a molecular weight of 302.44 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide
PubChem CID43592093
Molecular FormulaC13H26N4O2S
Molecular Weight302.44 g/mol
Exact Mass302.18
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide
SMILESCN(CCC(N)=S)C(=O)CCN1CCN(CCO)CC1
InChIInChI=1S/C13H26N4O2S/c1-15(4-2-12(14)20)13(19)3-5-16-6-8-17(9-7-16)10-11-18/h18H,2-11H2,1H3,(H2,14,20)
InChIKeyQKQGTECYNAAKAJ-UHFFFAOYSA-N
XLogP-0.88
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 62994125
1-[3-[(3-amino-3-sulfanylidenepropyl)-methylamino]-3-oxopropyl]piperidine-4-carboxamide
CID 43290344
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-propan-2-ylpiperidin-1-yl)propanamide
CID 103495779
N-(3-amino-3-sulfanylidenepropyl)-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylpropanamide
CID 112625577
N-(3-amino-3-sulfanylidenepropyl)-3-(4-ethoxypiperidin-1-yl)-N-methylpropanamide
CID 61220713
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-2-(4-propylpiperazin-1-yl)acetamide
CID 43290460
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-methyl-3-oxo-1,4-diazepan-1-yl)propanamide
CID 102889121
N-(3-amino-3-sulfanylidenepropyl)-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-N-methylpropanamide
CID 79918805
N-(3-amino-3-sulfanylidenepropyl)-2-(4-ethylpiperazin-1-yl)-N-methylacetamide
CID 43290470
2-(4-acetylpiperazin-1-yl)-N-(3-amino-3-sulfanylidenepropyl)-N-methylacetamide
CID 43290388
N-(2-cyanoethyl)-3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylpropanamide
CID 107223079

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide (CID 43592093) is N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide is CN(CCC(N)=S)C(=O)CCN1CCN(CCO)CC1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide?
The InChIKey is QKQGTECYNAAKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2S/c1-15(4-2-12(14)20)13(19)3-5-16-6-8-17(9-7-16)10-11-18/h18H,2-11H2,1H3,(H2,14,20).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide?
N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide has a molecular weight of 302.44 g/mol, XLogP of -0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 43592093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).