methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate

C15H22N2O2S2 — CID 40646186

IUPACmethyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C15H22N2O2S2/c1-9-5-10(2)8-17(7-9)15(20)16-13-12(14(18)19-4)6-11(3)21-13/h6,9-10H,5,7-8H2,1-4H3,(H,16,20)/t9-,10-/m1/s1
InChIKeyDDFOBDSYMCJJSS-NXEZZACHSA-N
MW326.49 g/mol
LogP3.52
Rot. Bonds2

About methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate

methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate (PubChem CID 40646186) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate
PubChem CID40646186
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Namemethyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)N1C[C@H](C)C[C@@H](C)C1
InChIInChI=1S/C15H22N2O2S2/c1-9-5-10(2)8-17(7-9)15(20)16-13-12(14(18)19-4)6-11(3)21-13/h6,9-10H,5,7-8H2,1-4H3,(H,16,20)/t9-,10-/m1/s1
InChIKeyDDFOBDSYMCJJSS-NXEZZACHSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 27519278
ethyl 5-benzyl-2-[[(3S,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525290
methyl 5-methyl-2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]thiophene-3-carboxylate
CID 4509726
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27519054
methyl 2-[[(1R)-2,2-dibromo-1-methylcyclopropanecarbonyl]amino]-5-methylthiophene-3-carboxylate
CID 2166475
(1R,6S)-6-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 831653
methyl 2-(dipropylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19653039
(1S,2S,3R,4S)-3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98296713
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetyl]amino]-5-ethylthiophene-3-carboxylate
CID 40636242
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40575843
methyl 5-methyl-2-(6-methylheptan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19652444

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate (CID 40646186) is methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)N1C[C@H](C)C[C@@H](C)C1.
What is the InChIKey of methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate?
The InChIKey is DDFOBDSYMCJJSS-NXEZZACHSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-9-5-10(2)8-17(7-9)15(20)16-13-12(14(18)19-4)6-11(3)21-13/h6,9-10H,5,7-8H2,1-4H3,(H,16,20)/t9-,10-/m1/s1.
What are the key properties of methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate?
methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate has a molecular weight of 326.49 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 40646186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).