methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate

C16H19N3O2S2 — CID 17298763

IUPACmethyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2cccc(C)n2)c1C(=O)OC
InChIInChI=1S/C16H19N3O2S2/c1-5-11-10(3)23-14(13(11)15(20)21-4)19-16(22)18-12-8-6-7-9(2)17-12/h6-8H,5H2,1-4H3,(H2,17,18,19,22)
InChIKeyZTPSBCQRIIXJMC-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.92
Rot. Bonds4

About methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate

methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 17298763) has the molecular formula C16H19N3O2S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID17298763
Molecular FormulaC16H19N3O2S2
Molecular Weight349.48 g/mol
Exact Mass349.09
IUPAC Namemethyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2cccc(C)n2)c1C(=O)OC
InChIInChI=1S/C16H19N3O2S2/c1-5-11-10(3)23-14(13(11)15(20)21-4)19-16(22)18-12-8-6-7-9(2)17-12/h6-8H,5H2,1-4H3,(H2,17,18,19,22)
InChIKeyZTPSBCQRIIXJMC-UHFFFAOYSA-N
XLogP3.92
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-ethyl-5-methyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 972224
methyl 2-[(5-chloro-2-pyridinyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19686307
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19678504
methyl 2-[(6-methyl-2-pyridinyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19686177
methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 17383562
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 4080664
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
methyl 2-[[3-chloro-4-(difluoromethoxy)phenyl]carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 2211597
methyl 4-[(3-carbamoyl-4-ethyl-5-methylthiophen-2-yl)carbamothioylcarbamoyl]benzoate
CID 17178663
methyl 4-ethyl-5-methyl-2-[[[5-methyl-4-(4-methylphenyl)thiophene-3-carbonyl]amino]carbamothioylamino]thiophene-3-carboxylate
CID 2205118

Frequently Asked Questions

What is the IUPAC name of methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate (CID 17298763) is methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2cccc(C)n2)c1C(=O)OC.
What is the InChIKey of methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is ZTPSBCQRIIXJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S2/c1-5-11-10(3)23-14(13(11)15(20)21-4)19-16(22)18-12-8-6-7-9(2)17-12/h6-8H,5H2,1-4H3,(H2,17,18,19,22).
What are the key properties of methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 17298763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).