methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate

C14H14N2O3S2 — CID 17255567

IUPACmethyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1cccc(O)c1
InChIInChI=1S/C14H14N2O3S2/c1-8-6-11(13(18)19-2)12(21-8)16-14(20)15-9-4-3-5-10(17)7-9/h3-7,17H,1-2H3,(H2,15,16,20)
InChIKeyQTCMEUZNNKMPSA-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.36
Rot. Bonds3

About methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 17255567) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID17255567
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Namemethyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1cccc(O)c1
InChIInChI=1S/C14H14N2O3S2/c1-8-6-11(13(18)19-2)12(21-8)16-14(20)15-9-4-3-5-10(17)7-9/h3-7,17H,1-2H3,(H2,15,16,20)
InChIKeyQTCMEUZNNKMPSA-UHFFFAOYSA-N
XLogP3.36
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
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-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19687331
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677688
methyl 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19677971
methyl 5-methyl-2-[1-(4-methylphenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649878
methyl 2-[(2-bromophenyl)methylcarbamothioylamino]-5-methylthiophene-3-carboxylate
CID 1247115
methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
O-methyl N-(3-hydroxyphenyl)carbamothioate
CID 130011052
ethyl 2-[(3-hydroxybenzoyl)amino]-5-methylthiophene-3-carboxylate
CID 63616683

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 17255567) is methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1cccc(O)c1.
What is the InChIKey of methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is QTCMEUZNNKMPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-8-6-11(13(18)19-2)12(21-8)16-14(20)15-9-4-3-5-10(17)7-9/h3-7,17H,1-2H3,(H2,15,16,20).
What are the key properties of methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 17255567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).