methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate

C13H11ClN2O2S2 — CID 2807598

IUPACmethyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C13H11ClN2O2S2/c1-18-12(17)11-10(6-7-20-11)16-13(19)15-9-5-3-2-4-8(9)14/h2-7H,1H3,(H2,15,16,19)
InChIKeyCINHQPIIFBCDPC-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.00
Rot. Bonds3

About methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate

methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate (PubChem CID 2807598) has the molecular formula C13H11ClN2O2S2 and a molecular weight of 326.83 g/mol. Its IUPAC name is methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate
PubChem CID2807598
Molecular FormulaC13H11ClN2O2S2
Molecular Weight326.83 g/mol
Exact Mass326.00
IUPAC Namemethyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=S)Nc1ccccc1Cl
InChIInChI=1S/C13H11ClN2O2S2/c1-18-12(17)11-10(6-7-20-11)16-13(19)15-9-5-3-2-4-8(9)14/h2-7H,1H3,(H2,15,16,19)
InChIKeyCINHQPIIFBCDPC-UHFFFAOYSA-N
XLogP4.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.00
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-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate (CID 2807598) is methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=S)Nc1ccccc1Cl.
What is the InChIKey of methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate?
The InChIKey is CINHQPIIFBCDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S2/c1-18-12(17)11-10(6-7-20-11)16-13(19)15-9-5-3-2-4-8(9)14/h2-7H,1H3,(H2,15,16,19).
What are the key properties of methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate?
methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate has a molecular weight of 326.83 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chlorophenyl)carbamothioylamino]thiophene-2-carboxylate is sourced from PubChem (CID 2807598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).