ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate

C13H18N4O2S — CID 54386039

IUPACethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate
SMILESCCSC(=NC(=O)N(C)C)N(C(N)=O)c1ccccc1
InChIInChI=1S/C13H18N4O2S/c1-4-20-13(15-12(19)16(2)3)17(11(14)18)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H2,14,18)
InChIKeyVDHRAQKXYUMBQD-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.36
Rot. Bonds2

About ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate

ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate (PubChem CID 54386039) has the molecular formula C13H18N4O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate
PubChem CID54386039
Molecular FormulaC13H18N4O2S
Molecular Weight294.38 g/mol
Exact Mass294.12
IUPAC Nameethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate
SMILESCCSC(=NC(=O)N(C)C)N(C(N)=O)c1ccccc1
InChIInChI=1S/C13H18N4O2S/c1-4-20-13(15-12(19)16(2)3)17(11(14)18)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H2,14,18)
InChIKeyVDHRAQKXYUMBQD-UHFFFAOYSA-N
XLogP2.36
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate?
The IUPAC name of ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate (CID 54386039) is ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate.
What is the SMILES notation for ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate?
The canonical SMILES for ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate is CCSC(=NC(=O)N(C)C)N(C(N)=O)c1ccccc1.
What is the InChIKey of ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate?
The InChIKey is VDHRAQKXYUMBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S/c1-4-20-13(15-12(19)16(2)3)17(11(14)18)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H2,14,18).
What are the key properties of ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate?
ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate has a molecular weight of 294.38 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-carbamoyl-N'-(dimethylcarbamoyl)-N-phenylcarbamimidothioate is sourced from PubChem (CID 54386039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).