methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate

C19H23N3O2S2 — CID 19654364

IUPACmethyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C19H23N3O2S2/c1-3-15-13-16(18(23)24-2)17(26-15)20-19(25)22-11-9-21(10-12-22)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,20,25)
InChIKeyMWBVJJXVYSFSHB-UHFFFAOYSA-N
MW389.55 g/mol
LogP3.62
Rot. Bonds4

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

methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (PubChem CID 19654364) has the molecular formula C19H23N3O2S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
PubChem CID19654364
Molecular FormulaC19H23N3O2S2
Molecular Weight389.55 g/mol
Exact Mass389.12
IUPAC Namemethyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
SMILESCCc1cc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3)CC2)s1
InChIInChI=1S/C19H23N3O2S2/c1-3-15-13-16(18(23)24-2)17(26-15)20-19(25)22-11-9-21(10-12-22)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,20,25)
InChIKeyMWBVJJXVYSFSHB-UHFFFAOYSA-N
XLogP3.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 53.62
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 5-benzyl-2-[(4-methylsulfonylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19687959
methyl 2-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbothioyl]amino]-5-ethylthiophene-3-carboxylate
CID 19655368
ethyl 2-[[4-(3-chlorophenyl)piperazine-1-carbothioyl]amino]-5-phenylthiophene-3-carboxylate
CID 19654623
methyl 5-benzyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655411
methyl 2-[(4-phenylpiperazine-1-carbothioyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19654367
methyl 5-ethyl-2-(1-phenylethylcarbamothioylamino)thiophene-3-carboxylate
CID 17298672
methyl 5-ethyl-2-[(4-phenylbenzoyl)amino]thiophene-3-carboxylate
CID 1014668
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-ethylthiophene-3-carboxylate
CID 19648850
methyl 5-ethyl-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 6468961
methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655193
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
methyl 5-benzyl-2-[(2,6-dimethylpiperidine-1-carbothioyl)amino]thiophene-3-carboxylate
CID 19654039

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate (CID 19654364) is methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is CCc1cc(C(=O)OC)c(NC(=S)N2CCN(c3ccccc3)CC2)s1.
What is the InChIKey of methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
The InChIKey is MWBVJJXVYSFSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S2/c1-3-15-13-16(18(23)24-2)17(26-15)20-19(25)22-11-9-21(10-12-22)14-7-5-4-6-8-14/h4-8,13H,3,9-12H2,1-2H3,(H,20,25).
What are the key properties of methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate?
methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate has a molecular weight of 389.55 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-2-[(4-phenylpiperazine-1-carbothioyl)amino]thiophene-3-carboxylate is sourced from PubChem (CID 19654364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).