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

C21H16ClF3N2O2S2 — CID 19676680

IUPACmethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H16ClF3N2O2S2/c1-11-16(12-6-4-3-5-7-12)17(19(28)29-2)18(31-11)27-20(30)26-13-8-9-15(22)14(10-13)21(23,24)25/h3-10H,1-2H3,(H2,26,27,30)
InChIKeySMHGQRNDNHXYLW-UHFFFAOYSA-N
MW484.95 g/mol
LogP6.99
Rot. Bonds4

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

methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (PubChem CID 19676680) has the molecular formula C21H16ClF3N2O2S2 and a molecular weight of 484.95 g/mol. Its IUPAC name is methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
PubChem CID19676680
Molecular FormulaC21H16ClF3N2O2S2
Molecular Weight484.95 g/mol
Exact Mass484.03
IUPAC Namemethyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)sc(C)c1-c1ccccc1
InChIInChI=1S/C21H16ClF3N2O2S2/c1-11-16(12-6-4-3-5-7-12)17(19(28)29-2)18(31-11)27-20(30)26-13-8-9-15(22)14(10-13)21(23,24)25/h3-10H,1-2H3,(H2,26,27,30)
InChIKeySMHGQRNDNHXYLW-UHFFFAOYSA-N
XLogP6.99
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.95
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19676668
methyl 2-[[4-[acetyl(methyl)amino]phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 2211573
methyl 5-methyl-4-phenyl-2-(pyridin-3-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19655567
ethyl 5-methyl-4-phenyl-2-[[4-(trifluoromethoxy)phenyl]carbamothioylamino]thiophene-3-carboxylate
CID 19680351
ethyl 2-[(3,4-dimethoxyphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19677432
methyl 2-[(2-benzoylphenyl)carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19648865
methyl 2-[2-(4-chlorophenyl)ethylcarbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate
CID 19649674
methyl 5-methyl-4-phenyl-2-(propylcarbamothioylamino)thiophene-3-carboxylate
CID 2210620
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
methyl 5-methyl-2-(phenoxycarbonylamino)-4-phenylthiophene-3-carboxylate
CID 1179205
methyl 2-(3-methoxypropylcarbamothioylamino)-5-methyl-4-phenylthiophene-3-carboxylate
CID 19652138
methyl 5-methyl-2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]-4-phenylthiophene-3-carboxylate
CID 19679632

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate (CID 19676680) is methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is COC(=O)c1c(NC(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)sc(C)c1-c1ccccc1.
What is the InChIKey of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
The InChIKey is SMHGQRNDNHXYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2S2/c1-11-16(12-6-4-3-5-7-12)17(19(28)29-2)18(31-11)27-20(30)26-13-8-9-15(22)14(10-13)21(23,24)25/h3-10H,1-2H3,(H2,26,27,30).
What are the key properties of methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate?
methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate has a molecular weight of 484.95 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamothioylamino]-5-methyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 19676680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).