(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide

C15H19F3N2OS — CID 2569444

IUPAC(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCC[C@@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C15H19F3N2OS/c1-21-13-6-4-11(5-7-13)9-19-14(22)20-8-2-3-12(10-20)15(16,17)18/h4-7,12H,2-3,8-10H2,1H3,(H,19,22)/t12-/m1/s1
InChIKeyPBKPQRZIZCAFMQ-GFCCVEGCSA-N
MW332.39 g/mol
LogP3.34
Rot. Bonds3

About (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide

(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide (PubChem CID 2569444) has the molecular formula C15H19F3N2OS and a molecular weight of 332.39 g/mol. Its IUPAC name is (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide
PubChem CID2569444
Molecular FormulaC15H19F3N2OS
Molecular Weight332.39 g/mol
Exact Mass332.12
IUPAC Name(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCC[C@@H](C(F)(F)F)C2)cc1
InChIInChI=1S/C15H19F3N2OS/c1-21-13-6-4-11(5-7-13)9-19-14(22)20-8-2-3-12(10-20)15(16,17)18/h4-7,12H,2-3,8-10H2,1H3,(H,19,22)/t12-/m1/s1
InChIKeyPBKPQRZIZCAFMQ-GFCCVEGCSA-N
XLogP3.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,8aR)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724716
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
(4aS,8aS)-N-[(4-methoxyphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 8724619
N-propyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570995
N-[(4-methoxyphenyl)methyl]-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3309593
(3S)-1-N-(4-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]piperidine-1,3-dicarboxamide
CID 51508259
(3R)-1-(3,5-dimethylbenzoyl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082808
N-[(4-methoxyphenyl)methyl]-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804362
3-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-1,3-dicarboxamide
CID 43041664
(3R)-N-[(4-methoxyphenyl)methyl]-3-(2-phenylacetyl)piperidine-1-carboxamide
CID 95710656
(3R)-3-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-1,3-dicarboxamide
CID 30307956
(3R)-N-[(6-propoxy-3-pyridinyl)methyl]-3-(trifluoromethyl)piperidine-1-carboxamide
CID 95760901

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide?
The IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide (CID 2569444) is (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide.
What is the SMILES notation for (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide?
The canonical SMILES for (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide is COc1ccc(CNC(=S)N2CCC[C@@H](C(F)(F)F)C2)cc1.
What is the InChIKey of (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide?
The InChIKey is PBKPQRZIZCAFMQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F3N2OS/c1-21-13-6-4-11(5-7-13)9-19-14(22)20-8-2-3-12(10-20)15(16,17)18/h4-7,12H,2-3,8-10H2,1H3,(H,19,22)/t12-/m1/s1.
What are the key properties of (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide?
(3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide has a molecular weight of 332.39 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine-1-carbothioamide is sourced from PubChem (CID 2569444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).