methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate

C15H12Cl2N2O2S — CID 2806370

IUPACmethyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H12Cl2N2O2S/c1-21-14(20)9-3-2-4-10(7-9)18-15(22)19-11-5-6-12(16)13(17)8-11/h2-8H,1H3,(H2,18,19,22)
InChIKeyBVXBJWVTOVRUOM-UHFFFAOYSA-N
MW355.25 g/mol
LogP4.59
Rot. Bonds3

About methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate

methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate (PubChem CID 2806370) has the molecular formula C15H12Cl2N2O2S and a molecular weight of 355.25 g/mol. Its IUPAC name is methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate
PubChem CID2806370
Molecular FormulaC15H12Cl2N2O2S
Molecular Weight355.25 g/mol
Exact Mass354.00
IUPAC Namemethyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C15H12Cl2N2O2S/c1-21-14(20)9-3-2-4-10(7-9)18-15(22)19-11-5-6-12(16)13(17)8-11/h2-8H,1H3,(H2,18,19,22)
InChIKeyBVXBJWVTOVRUOM-UHFFFAOYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.25
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(3,4-dichlorophenyl)carbamothioylamino]benzoate?
The IUPAC name of methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate (CID 2806370) is methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate.
What is the SMILES notation for methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate?
The canonical SMILES for methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate is COC(=O)c1cccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate?
The InChIKey is BVXBJWVTOVRUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O2S/c1-21-14(20)9-3-2-4-10(7-9)18-15(22)19-11-5-6-12(16)13(17)8-11/h2-8H,1H3,(H2,18,19,22).
What are the key properties of methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate?
methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate has a molecular weight of 355.25 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-dichlorophenyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2806370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).