N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide

C9H16F2N2O2S — CID 103208322

IUPACN-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCCC(NC(=O)CCOCC(F)F)C(N)=S
InChIInChI=1S/C9H16F2N2O2S/c1-2-6(9(12)16)13-8(14)3-4-15-5-7(10)11/h6-7H,2-5H2,1H3,(H2,12,16)(H,13,14)
InChIKeyXMLMQZLBBAHRMK-UHFFFAOYSA-N
MW254.30 g/mol
LogP0.84
Rot. Bonds8

About N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide

N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide (PubChem CID 103208322) has the molecular formula C9H16F2N2O2S and a molecular weight of 254.30 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
PubChem CID103208322
Molecular FormulaC9H16F2N2O2S
Molecular Weight254.30 g/mol
Exact Mass254.09
IUPAC NameN-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
SMILESCCC(NC(=O)CCOCC(F)F)C(N)=S
InChIInChI=1S/C9H16F2N2O2S/c1-2-6(9(12)16)13-8(14)3-4-15-5-7(10)11/h6-7H,2-5H2,1H3,(H2,12,16)(H,13,14)
InChIKeyXMLMQZLBBAHRMK-UHFFFAOYSA-N
XLogP0.84
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 50.84
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

N-(3-amino-3-sulfanylidenepropyl)-3-(2,2-difluoroethoxy)-N-methylpropanamide
CID 82004980
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3,3,3-trifluoropropoxy)propanamide
CID 82954909
N-(2-aminoethyl)-N-propan-2-yl-3-(2,2,2-trifluoroethoxy)propanamide
CID 103205424
N-(2-aminoethyl)-3-(2,2-difluoroethoxy)-N-propan-2-ylpropanamide
CID 103205425
N-(4-aminobutan-2-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103205439
N-(2-amino-2-sulfanylideneethyl)-3-(2,2-difluoroethoxy)propanamide
CID 103208313
N-(2-amino-2-sulfanylideneethyl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208314
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103208316
N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103208319
N-(1-amino-1-sulfanylidenepropan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208320
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-(2,2-difluoroethoxy)propanamide
CID 103208324
N-(1-amino-1-sulfanylidenepentan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208325

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide (CID 103208322) is N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide is CCC(NC(=O)CCOCC(F)F)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
The InChIKey is XMLMQZLBBAHRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O2S/c1-2-6(9(12)16)13-8(14)3-4-15-5-7(10)11/h6-7H,2-5H2,1H3,(H2,12,16)(H,13,14).
What are the key properties of N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide?
N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide has a molecular weight of 254.30 g/mol, XLogP of 0.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenebutan-2-yl)-3-(2,2-difluoroethoxy)propanamide is sourced from PubChem (CID 103208322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).