methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate

C19H23N3O2S2 — CID 12005376

IUPACmethyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C19H23N3O2S2/c1-13-5-4-6-16(14(13)2)21-8-10-22(11-9-21)19(25)20-15-7-12-26-17(15)18(23)24-3/h4-7,12H,8-11H2,1-3H3,(H,20,25)
InChIKeyNCEZIURPZLSTRB-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.67
Rot. Bonds3

About methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate

methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate (PubChem CID 12005376) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
PubChem CID12005376
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Namemethyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)N1CCN(c2cccc(C)c2C)CC1
InChIInChI=1S/C19H23N3O2S2/c1-13-5-4-6-16(14(13)2)21-8-10-22(11-9-21)19(25)20-15-7-12-26-17(15)18(23)24-3/h4-7,12H,8-11H2,1-3H3,(H,20,25)
InChIKeyNCEZIURPZLSTRB-UHFFFAOYSA-N
XLogP3.67
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.67
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 3-{[(3,4-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818731
Methyl 3-{[(2,3-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818733
Methyl 3-{[(3,5-dimethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24819112
Methyl 3-({[4-(2-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 3389621
Methyl 3-({[4-(4-fluorophenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 12005375
Methyl 5-methyl-2-({[4-(2-phenylethyl)-1-piperazinyl]carbonothioyl}amino)-3-thiophenecarboxylate
CID 1247121
ethyl 5,5-dimethyl-2-{[(3-methylphenyl)carbamothioyl]amino}-4,7-dihydro-5H-thieno[2,3-c]thiopyran-3-carboxylate
CID 1426955
Methyl 3-(2-(1-((4-butylphenyl)carbamoyl)-3-oxopiperazin-2-yl)acetamido)thiophene-2-carboxylate
CID 2813548
Methyl 3-{[(3-methylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 6466938
Methyl 5-methyl-4-phenyl-2-[(piperidin-1-ylcarbonothioyl)amino]thiophene-3-carboxylate
CID 19653703
Ethyl 5-methyl-2-[(4-methylpiperazine-1-carbothioyl)amino]-4-phenylthiophene-3-carboxylate
CID 19653821
Methyl 3-{[(4-ethylphenyl)carbamoyl]amino}thiophene-2-carboxylate
CID 24818579

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate (CID 12005376) is methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)N1CCN(c2cccc(C)c2C)CC1.
What is the InChIKey of methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
The InChIKey is NCEZIURPZLSTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-13-5-4-6-16(14(13)2)21-8-10-22(11-9-21)19(25)20-15-7-12-26-17(15)18(23)24-3/h4-7,12H,8-11H2,1-3H3,(H,20,25).
What are the key properties of methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate?
methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate has a molecular weight of 389.55 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(2,3-dimethylphenyl)piperazine-1-carbothioyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 12005376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).