4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane

C11H17FN2OS — CID 142522795

IUPAC4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane
SMILESCC.CN(C)C(=O)c1ccc(SN)c(F)c1
InChIInChI=1S/C9H11FN2OS.C2H6/c1-12(2)9(13)6-3-4-8(14-11)7(10)5-6;1-2/h3-5H,11H2,1-2H3;1-2H3
InChIKeySHOODDSCYHDAGY-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.52
Rot. Bonds2

About 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane

4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane (PubChem CID 142522795) has the molecular formula C11H17FN2OS and a molecular weight of 244.34 g/mol. Its IUPAC name is 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane.

Molecular Properties

Compound Name4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane
PubChem CID142522795
Molecular FormulaC11H17FN2OS
Molecular Weight244.34 g/mol
Exact Mass244.10
IUPAC Name4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane
SMILESCC.CN(C)C(=O)c1ccc(SN)c(F)c1
InChIInChI=1S/C9H11FN2OS.C2H6/c1-12(2)9(13)6-3-4-8(14-11)7(10)5-6;1-2/h3-5H,11H2,1-2H3;1-2H3
InChIKeySHOODDSCYHDAGY-UHFFFAOYSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane?
The IUPAC name of 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane (CID 142522795) is 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane.
What is the SMILES notation for 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane?
The canonical SMILES for 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane is CC.CN(C)C(=O)c1ccc(SN)c(F)c1.
What is the InChIKey of 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane?
The InChIKey is SHOODDSCYHDAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2OS.C2H6/c1-12(2)9(13)6-3-4-8(14-11)7(10)5-6;1-2/h3-5H,11H2,1-2H3;1-2H3.
What are the key properties of 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane?
4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane has a molecular weight of 244.34 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminosulfanyl-3-fluoro-N,N-dimethylbenzamide;ethane is sourced from PubChem (CID 142522795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).