(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide

C16H24N2S — CID 2545018

IUPAC(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C16H24N2S/c1-12(2)14-6-8-15(9-7-14)17-16(19)18-10-4-5-13(3)11-18/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyOYQVOMOGKKLRNS-CYBMUJFWSA-N
MW276.45 g/mol
LogP4.24
Rot. Bonds2

About (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide

(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide (PubChem CID 2545018) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
PubChem CID2545018
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C16H24N2S/c1-12(2)14-6-8-15(9-7-14)17-16(19)18-10-4-5-13(3)11-18/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,17,19)/t13-/m1/s1
InChIKeyOYQVOMOGKKLRNS-CYBMUJFWSA-N
XLogP4.24
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.24
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
N-(4-butylphenyl)-3-methylpiperidine-1-carbothioamide
CID 2946484
3-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide
CID 48840230
1-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100716350
(3R)-N-(3,5-difluorophenyl)-3-methylpiperidine-1-carbothioamide
CID 27460717
2-(3-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 22197766
N-[4-(ethylsulfamoyl)phenyl]-3-methylpiperidine-1-carbothioamide
CID 17255662
(3R)-1-N,1-N-dimethyl-3-N-(4-propan-2-ylphenyl)piperidine-1,3-dicarboxamide
CID 94161545
[(3S)-3-methylpiperidin-1-yl]-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methanone
CID 1096649
3-methyl-N-(3-propan-2-ylphenyl)piperidine-1-carboxamide
CID 47199347
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669559
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide?
The IUPAC name of (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide (CID 2545018) is (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide?
The canonical SMILES for (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide is CC(C)c1ccc(NC(=S)N2CCC[C@@H](C)C2)cc1.
What is the InChIKey of (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide?
The InChIKey is OYQVOMOGKKLRNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24N2S/c1-12(2)14-6-8-15(9-7-14)17-16(19)18-10-4-5-13(3)11-18/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,17,19)/t13-/m1/s1.
What are the key properties of (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide?
(3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide has a molecular weight of 276.45 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-N-(4-propan-2-ylphenyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2545018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).