N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide

C12H22N2O2S — CID 63952946

IUPACN-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide
SMILESNC(=S)CCCNC(=O)CCC1CCCCO1
InChIInChI=1S/C12H22N2O2S/c13-11(17)5-3-8-14-12(15)7-6-10-4-1-2-9-16-10/h10H,1-9H2,(H2,13,17)(H,14,15)
InChIKeyMSWGHWODDJQIRK-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.52
Rot. Bonds7

About N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide

N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide (PubChem CID 63952946) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide
PubChem CID63952946
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide
SMILESNC(=S)CCCNC(=O)CCC1CCCCO1
InChIInChI=1S/C12H22N2O2S/c13-11(17)5-3-8-14-12(15)7-6-10-4-1-2-9-16-10/h10H,1-9H2,(H2,13,17)(H,14,15)
InChIKeyMSWGHWODDJQIRK-UHFFFAOYSA-N
XLogP1.52
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(oxan-2-yl)propanoylamino]butanoic acid
CID 63953918
N-(3-aminopropyl)-3-(oxan-2-yl)propanamide
CID 63953300
N-(6-iodohexyl)-3-(oxan-2-yl)propanamide
CID 107848186
N-(6-bromohexyl)-3-(oxan-2-yl)propanamide
CID 107847530
N-(5-chloropentyl)-3-(oxan-2-yl)propanamide
CID 107321014
methyl 6-[3-(oxan-2-yl)propanoylamino]hexanoate
CID 63939050
N-[3-(methylamino)propyl]-3-(oxolan-2-yl)propanamide
CID 65157006
N-(2-hydroxyethyl)-3-(oxolan-2-yl)propanamide
CID 43419593
N-[(2-aminocyclohexyl)methyl]-3-(oxan-2-yl)propanamide
CID 64927836
N-[2-(2-hydroxyethoxy)ethyl]-3-(oxan-2-yl)propanamide
CID 63953367
N-[2-(cycloheptylamino)ethyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 124572050
N-[(2-hydroxycyclohexyl)methyl]-3-(oxan-2-yl)propanamide
CID 64911137

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide (CID 63952946) is N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide is NC(=S)CCCNC(=O)CCC1CCCCO1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide?
The InChIKey is MSWGHWODDJQIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c13-11(17)5-3-8-14-12(15)7-6-10-4-1-2-9-16-10/h10H,1-9H2,(H2,13,17)(H,14,15).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide?
N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide has a molecular weight of 258.39 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide is sourced from PubChem (CID 63952946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).