ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate

C16H17N3O2S — CID 700002

IUPACethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-21-15(20)13-5-7-14(8-6-13)19-16(22)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,22)
InChIKeyUDZCFFSHBAGNLD-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.74
Rot. Bonds5

About ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate

ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate (PubChem CID 700002) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
PubChem CID700002
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Nameethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1
InChIInChI=1S/C16H17N3O2S/c1-2-21-15(20)13-5-7-14(8-6-13)19-16(22)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,22)
InChIKeyUDZCFFSHBAGNLD-UHFFFAOYSA-N
XLogP2.74
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.74
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 ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate (CID 700002) is ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate is CCOC(=O)c1ccc(NC(=S)NCc2cccnc2)cc1.
What is the InChIKey of ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
The InChIKey is UDZCFFSHBAGNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-2-21-15(20)13-5-7-14(8-6-13)19-16(22)18-11-12-4-3-9-17-10-12/h3-10H,2,11H2,1H3,(H2,18,19,22).
What are the key properties of ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate?
ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate has a molecular weight of 315.40 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(pyridin-3-ylmethylcarbamothioylamino)benzoate is sourced from PubChem (CID 700002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).