(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide

C13H16F2N2S — CID 27460717

IUPAC(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide
SMILESC[C@@H]1CCCN(C(=S)Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H16F2N2S/c1-9-3-2-4-17(8-9)13(18)16-12-6-10(14)5-11(15)7-12/h5-7,9H,2-4,8H2,1H3,(H,16,18)/t9-/m1/s1
InChIKeyPBVIIPJBECGFAZ-SECBINFHSA-N
MW270.35 g/mol
LogP3.39
Rot. Bonds1

About (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide

(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide (PubChem CID 27460717) has the molecular formula C13H16F2N2S and a molecular weight of 270.35 g/mol. Its IUPAC name is (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide
PubChem CID27460717
Molecular FormulaC13H16F2N2S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide
SMILESC[C@@H]1CCCN(C(=S)Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H16F2N2S/c1-9-3-2-4-17(8-9)13(18)16-12-6-10(14)5-11(15)7-12/h5-7,9H,2-4,8H2,1H3,(H,16,18)/t9-/m1/s1
InChIKeyPBVIIPJBECGFAZ-SECBINFHSA-N
XLogP3.39
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 53.39
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-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
CID 2545018
(2R)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342635
(2S)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342636
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669559
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
(3R)-1-[(3,5-difluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120122
N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 17255662
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
CID 939074
N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 2986376
N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
CID 17282071

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide?
The IUPAC name of (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide (CID 27460717) is (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide.
What is the SMILES notation for (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide?
The canonical SMILES for (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide is C[C@@H]1CCCN(C(=S)Nc2cc(F)cc(F)c2)C1.
What is the InChIKey of (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide?
The InChIKey is PBVIIPJBECGFAZ-SECBINFHSA-N. The full InChI is InChI=1S/C13H16F2N2S/c1-9-3-2-4-17(8-9)13(18)16-12-6-10(14)5-11(15)7-12/h5-7,9H,2-4,8H2,1H3,(H,16,18)/t9-/m1/s1.
What are the key properties of (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide?
(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide has a molecular weight of 270.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 27460717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).