methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate

C20H25N3O2S2 — CID 1247121

IUPACmethyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C20H25N3O2S2/c1-15-14-17(19(24)25-2)18(27-15)21-20(26)23-12-10-22(11-13-23)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,21,26)
InChIKeyKBDGOXDDVTYIJH-UHFFFAOYSA-N
MW403.57 g/mol
LogP3.40
Rot. Bonds5

About methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate

methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate (PubChem CID 1247121) has the molecular formula C20H25N3O2S2 and a molecular weight of 403.57 g/mol. Its IUPAC name is methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
PubChem CID1247121
Molecular FormulaC20H25N3O2S2
Molecular Weight403.57 g/mol
Exact Mass403.14
IUPAC Namemethyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C20H25N3O2S2/c1-15-14-17(19(24)25-2)18(27-15)21-20(26)23-12-10-22(11-13-23)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,21,26)
InChIKeyKBDGOXDDVTYIJH-UHFFFAOYSA-N
XLogP3.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.40
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

Thiophene-3-carboxylic acid, 2-(((ethylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 2375612
Thiophene-3-carboxylic acid, 2-(((methylamino)thioxomethyl)amino)-4-phenyl-, ethyl ester
CID 3076847
4,5-Dimethyl-2-(3-phenyl-thioureido)-thiophene-3-carboxylic acid ethyl ester
CID 809896
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 3-({[4-(2,3-dimethylphenyl)piperazin-1-yl]carbonothioyl}amino)thiophene-2-carboxylate
CID 12005376
Ethyl 5-methyl-2-(phenylcarbamothioylamino)thiophene-3-carboxylate
CID 804838
Methyl 4-ethyl-2-{[(4-ethyl-1-piperazinyl)carbonothioyl]amino}-5-methyl-3-thiophenecarboxylate
CID 1296868
diethyl 2-{[(benzylamino)carbothioyl]amino}-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate
CID 2816746
Methyl 5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 2971153
2-(1-Benzoylamino-2,2,2-trifluoro-1-trifluoromethyl-ethylamino)-6-methyl-4,5,6,7-tetrahydro-thieno[2,3-c] pyridine-3-carboxylic acid methyl ester
CID 3584091
Ethyl 2-{[(diethylamino)carbothioyl]amino}-4-phenyl-3-thiophenecarboxylate
CID 4361279

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate (CID 1247121) is methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
The InChIKey is KBDGOXDDVTYIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S2/c1-15-14-17(19(24)25-2)18(27-15)21-20(26)23-12-10-22(11-13-23)9-8-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,21,26).
What are the key properties of methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate?
methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate has a molecular weight of 403.57 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[4-(2-phenylethyl)piperazine-1-carbothioyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 1247121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).