4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide

C13H17FN2S — CID 113417510

IUPAC4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESCCC1CCN(c2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C13H17FN2S/c1-2-9-5-6-16(8-9)12-4-3-10(13(15)17)7-11(12)14/h3-4,7,9H,2,5-6,8H2,1H3,(H2,15,17)
InChIKeyBDCYQYKPLWEBTH-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.70
Rot. Bonds3

About 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide

4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide (PubChem CID 113417510) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
PubChem CID113417510
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
SMILESCCC1CCN(c2ccc(C(N)=S)cc2F)C1
InChIInChI=1S/C13H17FN2S/c1-2-9-5-6-16(8-9)12-4-3-10(13(15)17)7-11(12)14/h3-4,7,9H,2,5-6,8H2,1H3,(H2,15,17)
InChIKeyBDCYQYKPLWEBTH-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide (CID 113417510) is 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide is CCC1CCN(c2ccc(C(N)=S)cc2F)C1.
What is the InChIKey of 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
The InChIKey is BDCYQYKPLWEBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-2-9-5-6-16(8-9)12-4-3-10(13(15)17)7-11(12)14/h3-4,7,9H,2,5-6,8H2,1H3,(H2,15,17).
What are the key properties of 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide?
4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide has a molecular weight of 252.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylpyrrolidin-1-yl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 113417510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).