2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide

C13H18FN3S — CID 63673755

IUPAC2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide
SMILESCN(C)C1CCN(c2ccc(F)cc2C(N)=S)C1
InChIInChI=1S/C13H18FN3S/c1-16(2)10-5-6-17(8-10)12-4-3-9(14)7-11(12)13(15)18/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyQWLZZTPHOISKST-UHFFFAOYSA-N
MW267.37 g/mol
LogP1.60
Rot. Bonds3

About 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide

2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide (PubChem CID 63673755) has the molecular formula C13H18FN3S and a molecular weight of 267.37 g/mol. Its IUPAC name is 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide
PubChem CID63673755
Molecular FormulaC13H18FN3S
Molecular Weight267.37 g/mol
Exact Mass267.12
IUPAC Name2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide
SMILESCN(C)C1CCN(c2ccc(F)cc2C(N)=S)C1
InChIInChI=1S/C13H18FN3S/c1-16(2)10-5-6-17(8-10)12-4-3-9(14)7-11(12)13(15)18/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,18)
InChIKeyQWLZZTPHOISKST-UHFFFAOYSA-N
XLogP1.60
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 51.60
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-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide (CID 63673755) is 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide is CN(C)C1CCN(c2ccc(F)cc2C(N)=S)C1.
What is the InChIKey of 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide?
The InChIKey is QWLZZTPHOISKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3S/c1-16(2)10-5-6-17(8-10)12-4-3-9(14)7-11(12)13(15)18/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,18).
What are the key properties of 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide?
2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide has a molecular weight of 267.37 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63673755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).