methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate

C15H22N2O2S2 — CID 27516466

IUPACmethyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCC[C@@H](C)C2)sc(C)c1C
InChIInChI=1S/C15H22N2O2S2/c1-9-6-5-7-17(8-9)15(20)16-13-12(14(18)19-4)10(2)11(3)21-13/h9H,5-8H2,1-4H3,(H,16,20)/t9-/m1/s1
InChIKeyCWMNENUSLLWVSO-SECBINFHSA-N
MW326.49 g/mol
LogP3.58
Rot. Bonds2

About methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate (PubChem CID 27516466) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
PubChem CID27516466
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Namemethyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCC[C@@H](C)C2)sc(C)c1C
InChIInChI=1S/C15H22N2O2S2/c1-9-6-5-7-17(8-9)15(20)16-13-12(14(18)19-4)10(2)11(3)21-13/h9H,5-8H2,1-4H3,(H,16,20)/t9-/m1/s1
InChIKeyCWMNENUSLLWVSO-SECBINFHSA-N
XLogP3.58
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 ≤ 53.58
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-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27521018
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
ethyl (3S)-3-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 51933764
methyl 2-[[(3R,5R)-3,5-dimethylpiperidine-1-carbothioyl]amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 27519278
1-[(3-methoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122078600
ethyl (3R)-1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 31899538
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1246820
ethyl 1-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]piperidine-3-carboxylate
CID 42885610
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
ethyl 2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 40575843
2-[(3-methoxypiperidine-1-carbonyl)amino]-4,5-dimethylthiophene-3-carboxylic acid
CID 102961703
methyl 5-carbamoyl-4-methyl-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 27519205

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate (CID 27516466) is methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCC[C@@H](C)C2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The InChIKey is CWMNENUSLLWVSO-SECBINFHSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-9-6-5-7-17(8-9)15(20)16-13-12(14(18)19-4)10(2)11(3)21-13/h9H,5-8H2,1-4H3,(H,16,20)/t9-/m1/s1.
What are the key properties of methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate has a molecular weight of 326.49 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 27516466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).