methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate

C15H12ClF3N2O2S2 — CID 19676148

IUPACmethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O2S2/c1-7-5-9(13(22)23-2)12(25-7)21-14(24)20-11-4-3-8(16)6-10(11)15(17,18)19/h3-6H,1-2H3,(H2,20,21,24)
InChIKeyZNWZJFHVQRMMFJ-UHFFFAOYSA-N
MW408.85 g/mol
LogP5.32
Rot. Bonds3

About methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate

methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19676148) has the molecular formula C15H12ClF3N2O2S2 and a molecular weight of 408.85 g/mol. Its IUPAC name is methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate
PubChem CID19676148
Molecular FormulaC15H12ClF3N2O2S2
Molecular Weight408.85 g/mol
Exact Mass408.00
IUPAC Namemethyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C15H12ClF3N2O2S2/c1-7-5-9(13(22)23-2)12(25-7)21-14(24)20-11-4-3-8(16)6-10(11)15(17,18)19/h3-6H,1-2H3,(H2,20,21,24)
InChIKeyZNWZJFHVQRMMFJ-UHFFFAOYSA-N
XLogP5.32
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.85
LogP ≤ 55.32
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 2-[(4-hydroxy-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255578
methyl 2-[(5-fluoro-2-methylphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 19687331
methyl 4-chloro-3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-2-(3-hydroxypropylamino)benzoate
CID 86632930
methyl 5-methyl-2-[(4-methylphenyl)methylcarbamothioylamino]thiophene-3-carboxylate
CID 4506209
methyl 2-[(3-hydroxyphenyl)carbamothioylamino]-5-methylthiophene-3-carboxylate
CID 17255567
methyl 5-methyl-2-[(2-phenylsulfanylphenyl)carbamothioylamino]thiophene-3-carboxylate
CID 19677688
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
CID 19676098
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
tert-butyl N-[2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]ethyl]carbamate
CID 84551483
methyl 5-methyl-2-(pyridin-4-ylmethylcarbamothioylamino)thiophene-3-carboxylate
CID 4507962
methyl 2-(benzhydrylcarbamothioylamino)-5-methylthiophene-3-carboxylate
CID 19651973
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate (CID 19676148) is methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is ZNWZJFHVQRMMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF3N2O2S2/c1-7-5-9(13(22)23-2)12(25-7)21-14(24)20-11-4-3-8(16)6-10(11)15(17,18)19/h3-6H,1-2H3,(H2,20,21,24).
What are the key properties of methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 408.85 g/mol, XLogP of 5.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-2-(trifluoromethyl)phenyl]carbamothioylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19676148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).