[2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate

C14H17FN4OS — CID 660825

IUPAC[2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate
SMILESCCN(CC)C(=O)CS/C(=N\c1ccccc1F)NC#N
InChIInChI=1S/C14H17FN4OS/c1-3-19(4-2)13(20)9-21-14(17-10-16)18-12-8-6-5-7-11(12)15/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyPIGQHCMDPZJVGR-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.49
Rot. Bonds5

About [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate

[2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate (PubChem CID 660825) has the molecular formula C14H17FN4OS and a molecular weight of 308.38 g/mol. Its IUPAC name is [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate.

Molecular Properties

Compound Name[2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate
PubChem CID660825
Molecular FormulaC14H17FN4OS
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name[2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate
SMILESCCN(CC)C(=O)CS/C(=N\c1ccccc1F)NC#N
InChIInChI=1S/C14H17FN4OS/c1-3-19(4-2)13(20)9-21-14(17-10-16)18-12-8-6-5-7-11(12)15/h5-8H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyPIGQHCMDPZJVGR-UHFFFAOYSA-N
XLogP2.49
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate?
The IUPAC name of [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate (CID 660825) is [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate.
What is the SMILES notation for [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate?
The canonical SMILES for [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate is CCN(CC)C(=O)CS/C(=N\c1ccccc1F)NC#N.
What is the InChIKey of [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate?
The InChIKey is PIGQHCMDPZJVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4OS/c1-3-19(4-2)13(20)9-21-14(17-10-16)18-12-8-6-5-7-11(12)15/h5-8H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate?
[2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate has a molecular weight of 308.38 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diethylamino)-2-oxoethyl] N-cyano-N'-(2-fluorophenyl)carbamimidothioate is sourced from PubChem (CID 660825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).