3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide

C11H12F2N2S — CID 134367809

IUPAC3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide
SMILESNC(=S)N1CCC(c2cc(F)ccc2F)C1
InChIInChI=1S/C11H12F2N2S/c12-8-1-2-10(13)9(5-8)7-3-4-15(6-7)11(14)16/h1-2,5,7H,3-4,6H2,(H2,14,16)
InChIKeyQQVNJLHTIFEEIF-UHFFFAOYSA-N
MW242.29 g/mol
LogP2.00
Rot. Bonds1

About 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide

3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide (PubChem CID 134367809) has the molecular formula C11H12F2N2S and a molecular weight of 242.29 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide
PubChem CID134367809
Molecular FormulaC11H12F2N2S
Molecular Weight242.29 g/mol
Exact Mass242.07
IUPAC Name3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide
SMILESNC(=S)N1CCC(c2cc(F)ccc2F)C1
InChIInChI=1S/C11H12F2N2S/c12-8-1-2-10(13)9(5-8)7-3-4-15(6-7)11(14)16/h1-2,5,7H,3-4,6H2,(H2,14,16)
InChIKeyQQVNJLHTIFEEIF-UHFFFAOYSA-N
XLogP2.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(2,4,5-trifluorophenyl)pyrrolidine-1-carbothioamide
CID 134368266
4-(2,5-difluorophenyl)cyclohexan-1-ol
CID 116963227
4-(2,5-difluorophenyl)cyclohexan-1-amine
CID 83261679
4-[(3S)-3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 99833065
4-[3-(2,5-difluorophenyl)piperidine-1-carbonyl]-1H-pyrrole-2-carbonitrile
CID 126811571
(2S)-2-(2,5-difluorophenyl)-1-methylpyrrolidine
CID 139526642
3-(2,5-difluorophenyl)-N-(2-pyrrolidin-1-yl-3-pyridinyl)piperidine-1-carboxamide
CID 119045993
1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,5-difluorophenyl)piperidine
CID 58772037
1-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine
CID 23028687
3-(2,5-difluorophenyl)-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)piperidine-1-carboxamide
CID 119046289
1-amino-3-(2,5-difluorophenyl)piperidin-2-one
CID 66839492
2-(2,5-difluorophenyl)oxan-3-amine
CID 79365961

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide (CID 134367809) is 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide is NC(=S)N1CCC(c2cc(F)ccc2F)C1.
What is the InChIKey of 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide?
The InChIKey is QQVNJLHTIFEEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2S/c12-8-1-2-10(13)9(5-8)7-3-4-15(6-7)11(14)16/h1-2,5,7H,3-4,6H2,(H2,14,16).
What are the key properties of 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide?
3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide has a molecular weight of 242.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 134367809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).