dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate

C20H29N3O4S2 — CID 1246820

IUPACdimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)N2CCN(C3CCCCC3)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C20H29N3O4S2/c1-13-15(18(24)26-2)17(29-16(13)19(25)27-3)21-20(28)23-11-9-22(10-12-23)14-7-5-4-6-8-14/h14H,4-12H2,1-3H3,(H,21,28)
InChIKeyBQXUSOUIVRUZKS-UHFFFAOYSA-N
MW439.60 g/mol
LogP3.28
Rot. Bonds4

About dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate

dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate (PubChem CID 1246820) has the molecular formula C20H29N3O4S2 and a molecular weight of 439.60 g/mol. Its IUPAC name is dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
PubChem CID1246820
Molecular FormulaC20H29N3O4S2
Molecular Weight439.60 g/mol
Exact Mass439.16
IUPAC Namedimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate
SMILESCOC(=O)c1sc(NC(=S)N2CCN(C3CCCCC3)CC2)c(C(=O)OC)c1C
InChIInChI=1S/C20H29N3O4S2/c1-13-15(18(24)26-2)17(29-16(13)19(25)27-3)21-20(28)23-11-9-22(10-12-23)14-7-5-4-6-8-14/h14H,4-12H2,1-3H3,(H,21,28)
InChIKeyBQXUSOUIVRUZKS-UHFFFAOYSA-N
XLogP3.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653824
methyl 5-(dimethylcarbamoyl)-4-methyl-2-[[(3S)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27521018
methyl 2-(cyclohexanecarbonylamino)-4-methyl-5-(morpholine-4-carbonyl)thiophene-3-carboxylate
CID 2231943
diethyl 3-methyl-5-[(4-methylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 19653825
methyl 5-(dimethylcarbamoyl)-4-methyl-2-(morpholine-4-carbothioylamino)thiophene-3-carboxylate
CID 19653726
methyl 2-[(4-cycloheptylpiperazine-1-carbothioyl)amino]benzoate
CID 5172979
methyl 4,5-dimethyl-2-[[(3R)-3-methylpiperidine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 27516466
diethyl 3-methyl-5-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-2,4-dicarboxylate
CID 2211477
dimethyl 3-methyl-5-[[2-(pyrrolidine-1-carbothioylsulfanyl)acetyl]amino]thiophene-2,4-dicarboxylate
CID 7605872
methyl 5-(dimethylcarbamoyl)-2-[[4-(4-methoxyphenyl)piperazine-1-carbothioyl]amino]-4-methylthiophene-3-carboxylate
CID 19654582
methyl 4-methyl-2-(propanoylamino)-5-(pyrrolidine-1-carbonyl)thiophene-3-carboxylate
CID 17063743
dimethyl 5-[[2-(2-cyclopentylacetyl)oxyacetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2617231

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate (CID 1246820) is dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate is COC(=O)c1sc(NC(=S)N2CCN(C3CCCCC3)CC2)c(C(=O)OC)c1C.
What is the InChIKey of dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate?
The InChIKey is BQXUSOUIVRUZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S2/c1-13-15(18(24)26-2)17(29-16(13)19(25)27-3)21-20(28)23-11-9-22(10-12-23)14-7-5-4-6-8-14/h14H,4-12H2,1-3H3,(H,21,28).
What are the key properties of dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate?
dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate has a molecular weight of 439.60 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-cyclohexylpiperazine-1-carbothioyl)amino]-3-methylthiophene-2,4-dicarboxylate is sourced from PubChem (CID 1246820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).