methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate

C20H18N2O2S3 — CID 19677688

IUPACmethyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H18N2O2S3/c1-13-12-15(19(23)24-2)18(26-13)22-20(25)21-16-10-6-7-11-17(16)27-14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,21,22,25)
InChIKeyBHWYYNMYRXAENK-UHFFFAOYSA-N
MW414.58 g/mol
LogP5.80
Rot. Bonds5

About methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate

methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate (PubChem CID 19677688) has the molecular formula C20H18N2O2S3 and a molecular weight of 414.58 g/mol. Its IUPAC name is methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
PubChem CID19677688
Molecular FormulaC20H18N2O2S3
Molecular Weight414.58 g/mol
Exact Mass414.05
IUPAC Namemethyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C20H18N2O2S3/c1-13-12-15(19(23)24-2)18(26-13)22-20(25)21-16-10-6-7-11-17(16)27-14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,21,22,25)
InChIKeyBHWYYNMYRXAENK-UHFFFAOYSA-N
XLogP5.80
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 55.80
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 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578
methyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19677695
diethyl 3-methyl-5-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-2,4-dicarboxylate
CID 19677708
methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19687331
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
ethyl 5-methyl-4-phenyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677704
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
ethyl 2-[(2-phenylsulfanylphenyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19677701
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19676148
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The IUPAC name of methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate (CID 19677688) is methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The canonical SMILES for methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate?
The InChIKey is BHWYYNMYRXAENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S3/c1-13-12-15(19(23)24-2)18(26-13)22-20(25)21-16-10-6-7-11-17(16)27-14-8-4-3-5-9-14/h3-12H,1-2H3,(H2,21,22,25).
What are the key properties of methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate?
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate has a molecular weight of 414.58 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate is sourced from PubChem (CID 19677688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).