(2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide

C15H20Cl2N2S — CID 6922784

IUPAC(2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide
SMILESCC[C@H]1CC[C@H](C)N(C(=S)Nc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H20Cl2N2S/c1-3-11-5-4-10(2)19(9-11)15(20)18-12-6-7-13(16)14(17)8-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyWAVZBASNVSDGEM-QWRGUYRKSA-N
MW331.31 g/mol
LogP5.20
Rot. Bonds2

About (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide

(2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide (PubChem CID 6922784) has the molecular formula C15H20Cl2N2S and a molecular weight of 331.31 g/mol. Its IUPAC name is (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide
PubChem CID6922784
Molecular FormulaC15H20Cl2N2S
Molecular Weight331.31 g/mol
Exact Mass330.07
IUPAC Name(2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide
SMILESCC[C@H]1CC[C@H](C)N(C(=S)Nc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H20Cl2N2S/c1-3-11-5-4-10(2)19(9-11)15(20)18-12-6-7-13(16)14(17)8-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyWAVZBASNVSDGEM-QWRGUYRKSA-N
XLogP5.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.31
LogP ≤ 55.20
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

N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide
CID 2725491
1-N,4-N-bis(3,4-dichlorophenyl)-2-methylpiperazine-1,4-dicarbothioamide
CID 20788469
(2R,6R)-N-(3,4-dichlorophenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 40642543
N-(3-chloro-4-methylphenyl)-2-ethylpiperidine-1-carbothioamide
CID 17270284
N-(3,4-dichlorophenyl)-2-methyl-2,3-dihydroindole-1-carbothioamide
CID 19686698
2-[1-[(3,4-dichlorophenyl)carbamothioyl]piperidin-4-yl]acetic acid
CID 143208421
4-benzyl-N-(3,4-dichlorophenyl)piperidine-1-carbothioamide
CID 3383275
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 23910009
N-(3,4-dimethylphenyl)-2-methylazepane-1-carbothioamide
CID 115389300
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3,4-dichlorophenyl)-3-[2-(2-methylpiperidin-1-yl)propyl]thiourea
CID 43076905

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide?
The IUPAC name of (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide (CID 6922784) is (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide.
What is the SMILES notation for (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide?
The canonical SMILES for (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide is CC[C@H]1CC[C@H](C)N(C(=S)Nc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide?
The InChIKey is WAVZBASNVSDGEM-QWRGUYRKSA-N. The full InChI is InChI=1S/C15H20Cl2N2S/c1-3-11-5-4-10(2)19(9-11)15(20)18-12-6-7-13(16)14(17)8-12/h6-8,10-11H,3-5,9H2,1-2H3,(H,18,20)/t10-,11-/m0/s1.
What are the key properties of (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide?
(2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide has a molecular weight of 331.31 g/mol, XLogP of 5.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-(3,4-dichlorophenyl)-5-ethyl-2-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 6922784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).