N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride

C6H13FN2OS — CID 12799217

IUPACN-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride
SMILESCCN(CC)SN(C)C(=O)F
InChIInChI=1S/C6H13FN2OS/c1-4-9(5-2)11-8(3)6(7)10/h4-5H2,1-3H3
InChIKeyASLDKLRRHJODDK-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.91
Rot. Bonds4

About N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride

N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride (PubChem CID 12799217) has the molecular formula C6H13FN2OS and a molecular weight of 180.25 g/mol. Its IUPAC name is N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride.

Molecular Properties

Compound NameN-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride
PubChem CID12799217
Molecular FormulaC6H13FN2OS
Molecular Weight180.25 g/mol
Exact Mass180.07
IUPAC NameN-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride
SMILESCCN(CC)SN(C)C(=O)F
InChIInChI=1S/C6H13FN2OS/c1-4-9(5-2)11-8(3)6(7)10/h4-5H2,1-3H3
InChIKeyASLDKLRRHJODDK-UHFFFAOYSA-N
XLogP1.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.91
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-[butyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride
CID 53800327
N-[ethyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride
CID 53827785
N-[cyanomethyl(methyl)amino]sulfanyl-N-methylcarbamoyl fluoride
CID 53980139
N-(dimethylaminosulfanyl)-N-ethylcarbamoyl fluoride
CID 54505631
Diethylamino-sulfenyl carbamoyl fluoride
CID 131711024

Frequently Asked Questions

What is the IUPAC name of N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride?
The IUPAC name of N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride (CID 12799217) is N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride.
What is the SMILES notation for N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride?
The canonical SMILES for N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride is CCN(CC)SN(C)C(=O)F.
What is the InChIKey of N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride?
The InChIKey is ASLDKLRRHJODDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FN2OS/c1-4-9(5-2)11-8(3)6(7)10/h4-5H2,1-3H3.
What are the key properties of N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride?
N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride has a molecular weight of 180.25 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diethylaminosulfanyl)-N-methylcarbamoyl fluoride is sourced from PubChem (CID 12799217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).