N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide

C11H19F3N2O2S — CID 82789949

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide
SMILESCN(CCC(N)=S)C(=O)CCOCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c1-16(6-3-9(15)19)10(17)4-8-18-7-2-5-11(12,13)14/h2-8H2,1H3,(H2,15,19)
InChIKeyNMSHUVMQBUZAPE-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.87
Rot. Bonds9

About N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide

N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide (PubChem CID 82789949) has the molecular formula C11H19F3N2O2S and a molecular weight of 300.35 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide
PubChem CID82789949
Molecular FormulaC11H19F3N2O2S
Molecular Weight300.35 g/mol
Exact Mass300.11
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide
SMILESCN(CCC(N)=S)C(=O)CCOCCCC(F)(F)F
InChIInChI=1S/C11H19F3N2O2S/c1-16(6-3-9(15)19)10(17)4-8-18-7-2-5-11(12,13)14/h2-8H2,1H3,(H2,15,19)
InChIKeyNMSHUVMQBUZAPE-UHFFFAOYSA-N
XLogP1.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide (CID 82789949) is N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide is CN(CCC(N)=S)C(=O)CCOCCCC(F)(F)F.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide?
The InChIKey is NMSHUVMQBUZAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O2S/c1-16(6-3-9(15)19)10(17)4-8-18-7-2-5-11(12,13)14/h2-8H2,1H3,(H2,15,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide?
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide has a molecular weight of 300.35 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4,4,4-trifluorobutoxy)propanamide is sourced from PubChem (CID 82789949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).