methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

C20H26N2O2S2 — CID 17383562

IUPACmethyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccccc2C(C)(C)C)c1C(=O)OC
InChIInChI=1S/C20H26N2O2S2/c1-7-13-12(2)26-17(16(13)18(23)24-6)22-19(25)21-15-11-9-8-10-14(15)20(3,4)5/h8-11H,7H2,1-6H3,(H2,21,22,25)
InChIKeyLVCCFUQFVULSGS-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.51
Rot. Bonds4

About methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate

methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (PubChem CID 17383562) has the molecular formula C20H26N2O2S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
PubChem CID17383562
Molecular FormulaC20H26N2O2S2
Molecular Weight390.57 g/mol
Exact Mass390.14
IUPAC Namemethyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
SMILESCCc1c(C)sc(NC(=S)Nc2ccccc2C(C)(C)C)c1C(=O)OC
InChIInChI=1S/C20H26N2O2S2/c1-7-13-12(2)26-17(16(13)18(23)24-6)22-19(25)21-15-11-9-8-10-14(15)20(3,4)5/h8-11H,7H2,1-6H3,(H2,21,22,25)
InChIKeyLVCCFUQFVULSGS-UHFFFAOYSA-N
XLogP5.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-ethyl-5-methyl-2-[(6-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 17298763
methyl 2-[(3-acetamidophenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 19678504
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 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
ethyl 2-[(4-ethoxyphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 8659208
methyl 4-ethyl-5-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 71654768
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
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate (CID 17383562) is methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is CCc1c(C)sc(NC(=S)Nc2ccccc2C(C)(C)C)c1C(=O)OC.
What is the InChIKey of methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
The InChIKey is LVCCFUQFVULSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S2/c1-7-13-12(2)26-17(16(13)18(23)24-6)22-19(25)21-15-11-9-8-10-14(15)20(3,4)5/h8-11H,7H2,1-6H3,(H2,21,22,25).
What are the key properties of methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate?
methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate has a molecular weight of 390.57 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-tert-butylphenyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 17383562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).