methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate

C20H24N2O2S2 — CID 40595730

IUPACmethyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C20H24N2O2S2/c1-13-8-7-9-14(2)22(13)20(25)21-18-16(19(23)24-3)12-17(26-18)15-10-5-4-6-11-15/h4-6,10-14H,7-9H2,1-3H3,(H,21,25)/t13-,14-/m1/s1
InChIKeyYDWRILHQRGVLMC-ZIAGYGMSSA-N
MW388.56 g/mol
LogP5.16
Rot. Bonds3

About methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate

methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate (PubChem CID 40595730) has the molecular formula C20H24N2O2S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
PubChem CID40595730
Molecular FormulaC20H24N2O2S2
Molecular Weight388.56 g/mol
Exact Mass388.13
IUPAC Namemethyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@H](C)CCC[C@H]1C
InChIInChI=1S/C20H24N2O2S2/c1-13-8-7-9-14(2)22(13)20(25)21-18-16(19(23)24-3)12-17(26-18)15-10-5-4-6-11-15/h4-6,10-14H,7-9H2,1-3H3,(H,21,25)/t13-,14-/m1/s1
InChIKeyYDWRILHQRGVLMC-ZIAGYGMSSA-N
XLogP5.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.56
LogP ≤ 55.16
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 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039
methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 27760677
methyl 2-(cycloheptylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 19650488
ethyl 5-benzyl-2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27525286
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40575843
methyl 2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588419
methyl 2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-5-phenylthiophene-3-carboxylate
CID 40588420
ethyl 2-[(2-ethylpiperidine-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3279090
ethyl 2-[(2-methyl-2,3-dihydroindole-1-carbothioyl)amino]-5-phenylthiophene-3-carboxylate
CID 3280591
ethyl 2-(cyclopentanecarbonylamino)-5-phenylthiophene-3-carboxylate
CID 841453
methyl 2-(butan-2-ylcarbamothioylamino)-5-phenylthiophene-3-carboxylate
CID 17269525
methyl 5-phenyl-2-(thian-3-ylamino)thiophene-3-carboxylate
CID 58869759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate (CID 40595730) is methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate is COC(=O)c1cc(-c2ccccc2)sc1NC(=S)N1[C@H](C)CCC[C@H]1C.
What is the InChIKey of methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate?
The InChIKey is YDWRILHQRGVLMC-ZIAGYGMSSA-N. The full InChI is InChI=1S/C20H24N2O2S2/c1-13-8-7-9-14(2)22(13)20(25)21-18-16(19(23)24-3)12-17(26-18)15-10-5-4-6-11-15/h4-6,10-14H,7-9H2,1-3H3,(H,21,25)/t13-,14-/m1/s1.
What are the key properties of methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate?
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate has a molecular weight of 388.56 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 40595730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).