methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate

C18H20N2O3S2 — CID 4511830

IUPACmethyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCOCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C18H20N2O3S2/c1-12-14(13-6-4-3-5-7-13)15(17(21)22-2)16(25-12)19-18(24)20-8-10-23-11-9-20/h3-7H,8-11H2,1-2H3,(H,19,24)
InChIKeyGJCBWKFOSAJSKD-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.54
Rot. Bonds3

About methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate

methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate (PubChem CID 4511830) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
PubChem CID4511830
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC Namemethyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)N2CCOCC2)sc(C)c1-c1ccccc1
InChIInChI=1S/C18H20N2O3S2/c1-12-14(13-6-4-3-5-7-13)15(17(21)22-2)16(25-12)19-18(24)20-8-10-23-11-9-20/h3-7H,8-11H2,1-2H3,(H,19,24)
InChIKeyGJCBWKFOSAJSKD-UHFFFAOYSA-N
XLogP3.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.54
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 2-[(4-ethylpiperazine-1-carbothioyl)amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19654878
methyl 2-[[4-(2-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655244
ethyl 5-methyl-4-phenyl-2-(piperidine-1-carbothioylamino)thiophene-3-carboxylate
CID 19653704
methyl 2-[[4-(3-methoxyphenyl)piperazine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19655193
methyl 5-methyl-4-phenyl-2-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioyl]amino]thiophene-3-carboxylate
CID 19655415
methyl 2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbothioyl]amino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 27760677
methyl 5-methyl-2-[[3-methyl-4-(4-methylphenyl)piperazine-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 19655355
methyl 5-methyl-2-[[(2R)-2-methyl-2,3-dihydroindole-1-carbothioyl]amino]-4-phenylthiophene-3-carboxylate
CID 27525847
methyl 5-methyl-4-phenyl-2-[(2-pyrrolidin-1-ylacetyl)amino]thiophene-3-carboxylate
CID 22197550
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
methyl 5-methyl-4-phenyl-2-[(2,2,2-trifluoroacetyl)amino]thiophene-3-carboxylate
CID 841353

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate (CID 4511830) is methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)N2CCOCC2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate?
The InChIKey is GJCBWKFOSAJSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12-14(13-6-4-3-5-7-13)15(17(21)22-2)16(25-12)19-18(24)20-8-10-23-11-9-20/h3-7H,8-11H2,1-2H3,(H,19,24).
What are the key properties of methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate?
methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate has a molecular weight of 376.50 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-(morpholine-4-carbothioylamino)-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4511830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).