methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate

C15H16N2O3S2 — CID 17255578

IUPACmethyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1ccc(O)cc1C
InChIInChI=1S/C15H16N2O3S2/c1-8-6-10(18)4-5-12(8)16-15(21)17-13-11(14(19)20-3)7-9(2)22-13/h4-7,18H,1-3H3,(H2,16,17,21)
InChIKeyCZMPOGFOAOONTP-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.67
Rot. Bonds3

About methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 17255578) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID17255578
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Namemethyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1ccc(O)cc1C
InChIInChI=1S/C15H16N2O3S2/c1-8-6-10(18)4-5-12(8)16-15(21)17-13-11(14(19)20-3)7-9(2)22-13/h4-7,18H,1-3H3,(H2,16,17,21)
InChIKeyCZMPOGFOAOONTP-UHFFFAOYSA-N
XLogP3.67
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19687331
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19676148
methyl 5-ethyl-2-[(4-methoxy-2-methylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19678176
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677688
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 5-ethyl-2-[(2-methyl-4-nitrophenyl)carbamothioylamino]thiophene-3-carboxylate
CID 2954389
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677971
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 17255578) is methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1ccc(O)cc1C.
What is the InChIKey of methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is CZMPOGFOAOONTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-8-6-10(18)4-5-12(8)16-15(21)17-13-11(14(19)20-3)7-9(2)22-13/h4-7,18H,1-3H3,(H2,16,17,21).
What are the key properties of methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 336.44 g/mol, XLogP of 3.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 17255578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).