methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

C21H26N2O2S2 — CID 27760677

IUPACmethyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2[C@H](C)CCC[C@@H]2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H26N2O2S2/c1-13-9-8-10-14(2)23(13)21(26)22-19-18(20(24)25-4)17(15(3)27-19)16-11-6-5-7-12-16/h5-7,11-14H,8-10H2,1-4H3,(H,22,26)/t13-,14+
InChIKeyLXGSZWUAOGTOOR-OKILXGFUSA-N
MW402.59 g/mol
LogP5.47
Rot. Bonds3

About methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate

methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 27760677) has the molecular formula C21H26N2O2S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID27760677
Molecular FormulaC21H26N2O2S2
Molecular Weight402.59 g/mol
Exact Mass402.14
IUPAC Namemethyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2[C@H](C)CCC[C@@H]2C)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H26N2O2S2/c1-13-9-8-10-14(2)23(13)21(26)22-19-18(20(24)25-4)17(15(3)27-19)16-11-6-5-7-12-16/h5-7,11-14H,8-10H2,1-4H3,(H,22,26)/t13-,14+
InChIKeyLXGSZWUAOGTOOR-OKILXGFUSA-N
XLogP5.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 27525847
methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
CID 4511830
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 40576434
methyl 2-[[(2R,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40595730
methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 19655355
methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
methyl 2-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655244
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655193
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 27760677) is methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2[C@H](C)CCC[C@@H]2C)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is LXGSZWUAOGTOOR-OKILXGFUSA-N. The full InChI is InChI=1S/C21H26N2O2S2/c1-13-9-8-10-14(2)23(13)21(26)22-19-18(20(24)25-4)17(15(3)27-19)16-11-6-5-7-12-16/h5-7,11-14H,8-10H2,1-4H3,(H,22,26)/t13-,14+.
What are the key properties of methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 402.59 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 27760677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).