(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide

C13H18N2S — CID 785499

IUPAC(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
SMILESC[C@H]1CCCN(C(=S)Nc2ccccc2)C1
InChIInChI=1S/C13H18N2S/c1-11-6-5-9-15(10-11)13(16)14-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyICMAHNUQIBBQKL-NSHDSACASA-N
MW234.37 g/mol
LogP3.12
Rot. Bonds1

About (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide

(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide (PubChem CID 785499) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
PubChem CID785499
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
SMILESC[C@H]1CCCN(C(=S)Nc2ccccc2)C1
InChIInChI=1S/C13H18N2S/c1-11-6-5-9-15(10-11)13(16)14-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,14,16)/t11-/m0/s1
InChIKeyICMAHNUQIBBQKL-NSHDSACASA-N
XLogP3.12
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.12
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

(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
CID 2545018
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide
CID 27460717
N-phenyl-4-propan-2-ylazepane-1-carbothioamide
CID 115627654
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 17255662
9-methyl-N-phenyl-3,9-diazabicyclo[4.2.1]nonane-3-carbothioamide
CID 115667354
2-ethyl-N-phenylmorpholine-4-carbothioamide
CID 116507471
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
(3R)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628249
(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628247
N-phenylmorpholine-4-carbothioamide
CID 139054920

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide?
The IUPAC name of (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide (CID 785499) is (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide.
What is the SMILES notation for (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide?
The canonical SMILES for (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide is C[C@H]1CCCN(C(=S)Nc2ccccc2)C1.
What is the InChIKey of (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide?
The InChIKey is ICMAHNUQIBBQKL-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2S/c1-11-6-5-9-15(10-11)13(16)14-12-7-3-2-4-8-12/h2-4,7-8,11H,5-6,9-10H2,1H3,(H,14,16)/t11-/m0/s1.
What are the key properties of (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide?
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide has a molecular weight of 234.37 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-phenylpiperidine-1-carbothioamide is sourced from PubChem (CID 785499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).