ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate

C14H21N3O2S — CID 2731987

IUPACethyl 4-[(tert-butylamino)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O2S/c1-5-19-12(18)10-6-8-11(9-7-10)15-13(20)16-17-14(2,3)4/h6-9,17H,5H2,1-4H3,(H2,15,16,20)
InChIKeyRWLFVTVAILNYNS-UHFFFAOYSA-N
MW295.41 g/mol
LogP2.45
Rot. Bonds4

About ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate

ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate (PubChem CID 2731987) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(tert-butylamino)carbamothioylamino]benzoate
PubChem CID2731987
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Nameethyl 4-[(tert-butylamino)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NNC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O2S/c1-5-19-12(18)10-6-8-11(9-7-10)15-13(20)16-17-14(2,3)4/h6-9,17H,5H2,1-4H3,(H2,15,16,20)
InChIKeyRWLFVTVAILNYNS-UHFFFAOYSA-N
XLogP2.45
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.45
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 ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate (CID 2731987) is ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NNC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate?
The InChIKey is RWLFVTVAILNYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-5-19-12(18)10-6-8-11(9-7-10)15-13(20)16-17-14(2,3)4/h6-9,17H,5H2,1-4H3,(H2,15,16,20).
What are the key properties of ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate?
ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate has a molecular weight of 295.41 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(tert-butylamino)carbamothioylamino]benzoate is sourced from PubChem (CID 2731987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).