N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride

C7H13FN2O2S — CID 71319656

IUPACN-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride
SMILESCCCC(=O)N(C)SN(C)C(=O)F
InChIInChI=1S/C7H13FN2O2S/c1-4-5-6(11)9(2)13-10(3)7(8)12/h4-5H2,1-3H3
InChIKeyAJKQZCZYFCDIHL-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.83
Rot. Bonds4

About N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride

N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride (PubChem CID 71319656) has the molecular formula C7H13FN2O2S and a molecular weight of 208.26 g/mol. Its IUPAC name is N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride.

Molecular Properties

Compound NameN-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride
PubChem CID71319656
Molecular FormulaC7H13FN2O2S
Molecular Weight208.26 g/mol
Exact Mass208.07
IUPAC NameN-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride
SMILESCCCC(=O)N(C)SN(C)C(=O)F
InChIInChI=1S/C7H13FN2O2S/c1-4-5-6(11)9(2)13-10(3)7(8)12/h4-5H2,1-3H3
InChIKeyAJKQZCZYFCDIHL-UHFFFAOYSA-N
XLogP1.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(fluoromethyl)-N-iodobutanamide
CID 118574425
4-fluoro-N,N-dimethylbutanamide
CID 163639971
Butanamide, 2-fluoro-N,N-dimethyl-(9CI)
CID 14592376
Methyl{[methyl(propanoyl)amino]sulfanyl}carbamyl fluoride
CID 71319655
Methyl{[methyl(2-methylpropanoyl)amino]sulfanyl}carbamyl fluoride
CID 71319657
Methyl{[methyl(pentanoyl)amino]sulfanyl}carbamyl fluoride
CID 71319658
N,N'-dimethyl-N,N'-bis(sulfanyl)butanediamide
CID 87982217
1-[Methyl(sulfinato)amino]-1-oxobutane
CID 91447373
[Butanoyl(methyl)amino] thiohypoiodite
CID 144206670
N-methyl-N-sulfanylbutanamide
CID 153735154
N-methyl-N-sulfamoylbutanamide
CID 173192281

Frequently Asked Questions

What is the IUPAC name of N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride?
The IUPAC name of N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride (CID 71319656) is N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride.
What is the SMILES notation for N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride?
The canonical SMILES for N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride is CCCC(=O)N(C)SN(C)C(=O)F.
What is the InChIKey of N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride?
The InChIKey is AJKQZCZYFCDIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13FN2O2S/c1-4-5-6(11)9(2)13-10(3)7(8)12/h4-5H2,1-3H3.
What are the key properties of N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride?
N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride has a molecular weight of 208.26 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[butanoyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride is sourced from PubChem (CID 71319656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).