methyl 4-(benzamidocarbamothioylamino)benzoate

C16H15N3O3S — CID 726331

IUPACmethyl 4-(benzamidocarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-15(21)12-7-9-13(10-8-12)17-16(23)19-18-14(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,20)(H2,17,19,23)
InChIKeyUJFCIOTZSVBKRG-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.10
Rot. Bonds3

About methyl 4-(benzamidocarbamothioylamino)benzoate

methyl 4-(benzamidocarbamothioylamino)benzoate (PubChem CID 726331) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is methyl 4-(benzamidocarbamothioylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(benzamidocarbamothioylamino)benzoate
PubChem CID726331
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC Namemethyl 4-(benzamidocarbamothioylamino)benzoate
SMILESCOC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C16H15N3O3S/c1-22-15(21)12-7-9-13(10-8-12)17-16(23)19-18-14(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,20)(H2,17,19,23)
InChIKeyUJFCIOTZSVBKRG-UHFFFAOYSA-N
XLogP2.10
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzamidocarbamothioylamino)benzoate?
The IUPAC name of methyl 4-(benzamidocarbamothioylamino)benzoate (CID 726331) is methyl 4-(benzamidocarbamothioylamino)benzoate.
What is the SMILES notation for methyl 4-(benzamidocarbamothioylamino)benzoate?
The canonical SMILES for methyl 4-(benzamidocarbamothioylamino)benzoate is COC(=O)c1ccc(NC(=S)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-(benzamidocarbamothioylamino)benzoate?
The InChIKey is UJFCIOTZSVBKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-22-15(21)12-7-9-13(10-8-12)17-16(23)19-18-14(20)11-5-3-2-4-6-11/h2-10H,1H3,(H,18,20)(H2,17,19,23).
What are the key properties of methyl 4-(benzamidocarbamothioylamino)benzoate?
methyl 4-(benzamidocarbamothioylamino)benzoate has a molecular weight of 329.38 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzamidocarbamothioylamino)benzoate is sourced from PubChem (CID 726331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).