methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate

C26H29N3O2S2 — CID 19655355

IUPACmethyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ccc(C)cc3)C(C)C2)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H29N3O2S2/c1-17-10-12-21(13-11-17)29-15-14-28(16-18(29)2)26(32)27-24-23(25(30)31-4)22(19(3)33-24)20-8-6-5-7-9-20/h5-13,18H,14-16H2,1-4H3,(H,27,32)
InChIKeyFYRHQCQBYZWKCM-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.73
Rot. Bonds4

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

methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 19655355) has the molecular formula C26H29N3O2S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID19655355
Molecular FormulaC26H29N3O2S2
Molecular Weight479.67 g/mol
Exact Mass479.17
IUPAC Namemethyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCN(c3ccc(C)cc3)C(C)C2)sc(C)c1-c1ccccc1
InChIInChI=1S/C26H29N3O2S2/c1-17-10-12-21(13-11-17)29-15-14-28(16-18(29)2)26(32)27-24-23(25(30)31-4)22(19(3)33-24)20-8-6-5-7-9-20/h5-13,18H,14-16H2,1-4H3,(H,27,32)
InChIKeyFYRHQCQBYZWKCM-UHFFFAOYSA-N
XLogP5.73
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 27760677
methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
CID 4511830
methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655193
methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 27525847
methyl 2-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655244
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2207452
N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17299128

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate (CID 19655355) is methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCN(c3ccc(C)cc3)C(C)C2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is FYRHQCQBYZWKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2S2/c1-17-10-12-21(13-11-17)29-15-14-28(16-18(29)2)26(32)27-24-23(25(30)31-4)22(19(3)33-24)20-8-6-5-7-9-20/h5-13,18H,14-16H2,1-4H3,(H,27,32).
What are the key properties of methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate?
methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 479.67 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19655355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).