methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate

C13H10ClFN2O2S2 — CID 4158629

IUPACmethyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O2S2/c1-19-12(18)11-10(4-5-21-11)17-13(20)16-7-2-3-9(15)8(14)6-7/h2-6H,1H3,(H2,16,17,20)
InChIKeyXIJNWZUFTPFSCA-UHFFFAOYSA-N
MW344.82 g/mol
LogP4.14
Rot. Bonds3

About methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate

methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate (PubChem CID 4158629) has the molecular formula C13H10ClFN2O2S2 and a molecular weight of 344.82 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate
PubChem CID4158629
Molecular FormulaC13H10ClFN2O2S2
Molecular Weight344.82 g/mol
Exact Mass343.99
IUPAC Namemethyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O2S2/c1-19-12(18)11-10(4-5-21-11)17-13(20)16-7-2-3-9(15)8(14)6-7/h2-6H,1H3,(H2,16,17,20)
InChIKeyXIJNWZUFTPFSCA-UHFFFAOYSA-N
XLogP4.14
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate (CID 4158629) is methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The InChIKey is XIJNWZUFTPFSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S2/c1-19-12(18)11-10(4-5-21-11)17-13(20)16-7-2-3-9(15)8(14)6-7/h2-6H,1H3,(H2,16,17,20).
What are the key properties of methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate?
methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate has a molecular weight of 344.82 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-fluorophenyl)carbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 4158629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).