(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide

C15H21ClN2O2S — CID 939074

IUPAC(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC[C@@H](C)C2)c(OC)cc1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-10-5-4-6-18(9-10)15(21)17-12-8-13(19-2)11(16)7-14(12)20-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,21)/t10-/m1/s1
InChIKeyDWTZCYQJCYKXHX-SNVBAGLBSA-N
MW328.87 g/mol
LogP3.79
Rot. Bonds3

About (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide

(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide (PubChem CID 939074) has the molecular formula C15H21ClN2O2S and a molecular weight of 328.87 g/mol. Its IUPAC name is (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound Name(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
PubChem CID939074
Molecular FormulaC15H21ClN2O2S
Molecular Weight328.87 g/mol
Exact Mass328.10
IUPAC Name(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide
SMILESCOc1cc(NC(=S)N2CCC[C@@H](C)C2)c(OC)cc1Cl
InChIInChI=1S/C15H21ClN2O2S/c1-10-5-4-6-18(9-10)15(21)17-12-8-13(19-2)11(16)7-14(12)20-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,21)/t10-/m1/s1
InChIKeyDWTZCYQJCYKXHX-SNVBAGLBSA-N
XLogP3.79
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.87
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxy-5-methylphenyl)-3-methylpiperidine-1-carbothioamide
CID 17282071
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 108523071
N-(4-chloro-2,5-dimethoxyphenyl)-1,3-thiazolidine-3-carbothioamide
CID 23966556
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
N-(4-chloro-2,5-dimethoxyphenyl)-4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzamide
CID 38101127
(3R)-N-(2-chloro-5-nitrophenyl)-3-methylpiperidine-1-carbothioamide
CID 8657757
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
N-(2,5-dimethylphenyl)-3-methylpiperidine-1-carbothioamide
CID 3478080
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
N-(4-chloro-2,5-dimethoxyphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 6458686
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(2-chloro-3-pyridinyl)oxymethyl]morpholine-4-carbothioamide
CID 3834529
2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3507302

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide?
The IUPAC name of (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide (CID 939074) is (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide.
What is the SMILES notation for (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide?
The canonical SMILES for (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide is COc1cc(NC(=S)N2CCC[C@@H](C)C2)c(OC)cc1Cl.
What is the InChIKey of (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide?
The InChIKey is DWTZCYQJCYKXHX-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H21ClN2O2S/c1-10-5-4-6-18(9-10)15(21)17-12-8-13(19-2)11(16)7-14(12)20-3/h7-8,10H,4-6,9H2,1-3H3,(H,17,21)/t10-/m1/s1.
What are the key properties of (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide?
(3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide has a molecular weight of 328.87 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-chloro-2,5-dimethoxyphenyl)-3-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 939074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).