2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide

C13H17FN2O2S2 — CID 79181214

IUPAC2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
SMILESCC1CN(S(=O)(=O)c2cccc(F)c2C(N)=S)CC1C
InChIInChI=1S/C13H17FN2O2S2/c1-8-6-16(7-9(8)2)20(17,18)11-5-3-4-10(14)12(11)13(15)19/h3-5,8-9H,6-7H2,1-2H3,(H2,15,19)
InChIKeyQHRYDJFEFDSMPY-UHFFFAOYSA-N
MW316.42 g/mol
LogP1.74
Rot. Bonds3

About 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide

2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide (PubChem CID 79181214) has the molecular formula C13H17FN2O2S2 and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
PubChem CID79181214
Molecular FormulaC13H17FN2O2S2
Molecular Weight316.42 g/mol
Exact Mass316.07
IUPAC Name2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide
SMILESCC1CN(S(=O)(=O)c2cccc(F)c2C(N)=S)CC1C
InChIInChI=1S/C13H17FN2O2S2/c1-8-6-16(7-9(8)2)20(17,18)11-5-3-4-10(14)12(11)13(15)19/h3-5,8-9H,6-7H2,1-2H3,(H2,15,19)
InChIKeyQHRYDJFEFDSMPY-UHFFFAOYSA-N
XLogP1.74
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide (CID 79181214) is 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide is CC1CN(S(=O)(=O)c2cccc(F)c2C(N)=S)CC1C.
What is the InChIKey of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide?
The InChIKey is QHRYDJFEFDSMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S2/c1-8-6-16(7-9(8)2)20(17,18)11-5-3-4-10(14)12(11)13(15)19/h3-5,8-9H,6-7H2,1-2H3,(H2,15,19).
What are the key properties of 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide?
2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide has a molecular weight of 316.42 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79181214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).