methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate

C17H25N3O3S2 — CID 27521018

IUPACmethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCC[C@H](C)C2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C17H25N3O3S2/c1-10-7-6-8-20(9-10)17(24)18-14-12(16(22)23-5)11(2)13(25-14)15(21)19(3)4/h10H,6-9H2,1-5H3,(H,18,24)/t10-/m0/s1
InChIKeyMLUMJAKCEYREEZ-JTQLQIEISA-N
MW383.54 g/mol
LogP2.97
Rot. Bonds3

About methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate

methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate (PubChem CID 27521018) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
PubChem CID27521018
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Namemethyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCC[C@H](C)C2)sc(C(=O)N(C)C)c1C
InChIInChI=1S/C17H25N3O3S2/c1-10-7-6-8-20(9-10)17(24)18-14-12(16(22)23-5)11(2)13(25-14)15(21)19(3)4/h10H,6-9H2,1-5H3,(H,18,24)/t10-/m0/s1
InChIKeyMLUMJAKCEYREEZ-JTQLQIEISA-N
XLogP2.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27516466
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726
methyl 2-[(3-methylpiperidine-1-carbothioyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4514175
methyl 2-(3,4-dihydro-1H-isoquinoline-2-carbothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 17377860
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 1246820
dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
methyl 2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 5140197
methyl 2-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 22200488
methyl 2-(1-adamantylcarbamothioylamino)-5-(dimethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 19651567
methyl 5-(diethylcarbamoyl)-4-methyl-2-[[4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 26864304
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 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate (CID 27521018) is methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCC[C@H](C)C2)sc(C(=O)N(C)C)c1C.
What is the InChIKey of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
The InChIKey is MLUMJAKCEYREEZ-JTQLQIEISA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-10-7-6-8-20(9-10)17(24)18-14-12(16(22)23-5)11(2)13(25-14)15(21)19(3)4/h10H,6-9H2,1-5H3,(H,18,24)/t10-/m0/s1.
What are the key properties of methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate?
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate has a molecular weight of 383.54 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 27521018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).