3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide

C12H14F2N2S — CID 134367783

IUPAC3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CCC(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H14F2N2S/c1-15-12(17)16-3-2-8(7-16)9-4-10(13)6-11(14)5-9/h4-6,8H,2-3,7H2,1H3,(H,15,17)
InChIKeySNEOROMTDKKZOO-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.26
Rot. Bonds1

About 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide

3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide (PubChem CID 134367783) has the molecular formula C12H14F2N2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide
PubChem CID134367783
Molecular FormulaC12H14F2N2S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide
SMILESCNC(=S)N1CCC(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H14F2N2S/c1-15-12(17)16-3-2-8(7-16)9-4-10(13)6-11(14)5-9/h4-6,8H,2-3,7H2,1H3,(H,15,17)
InChIKeySNEOROMTDKKZOO-UHFFFAOYSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.26
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)-N-methyl-3-phenylpyrrolidine-1-carbothioamide
CID 134367750
4-(3,5-difluorophenyl)-N-methyl-2-oxopyrrolidine-1-carbothioamide
CID 134368119
(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide
CID 27460717
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-methylpiperidine-1-carbothioamide
CID 1429964
(3S)-3-methoxy-N-methylpyrrolidine-1-carbothioamide;hydrochloride
CID 131086314
N-(2,6-dimethylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5192797
3-ethyl-N-methylpiperidine-1-carbothioamide
CID 115580649
1-N,4-N-dimethylpiperazine-1,4-dicarbothioamide
CID 2731758
4-(dimethylamino)-N-methylpiperidine-1-carbothioamide
CID 115583416
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
1-(3-cyclopropyl-5-fluorophenyl)ethanethione
CID 166817161
1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 18720773

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide?
The IUPAC name of 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide (CID 134367783) is 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide?
The canonical SMILES for 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide is CNC(=S)N1CCC(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide?
The InChIKey is SNEOROMTDKKZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2S/c1-15-12(17)16-3-2-8(7-16)9-4-10(13)6-11(14)5-9/h4-6,8H,2-3,7H2,1H3,(H,15,17).
What are the key properties of 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide?
3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide has a molecular weight of 256.32 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluorophenyl)-N-methylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 134367783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).