ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate

C18H20FN5O2S — CID 5061357

IUPACethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(NC(=S)NN=Cc2ccc(F)cc2)nc2c1CCCC2
InChIInChI=1S/C18H20FN5O2S/c1-2-26-18(25)24-15-6-4-3-5-14(15)21-16(24)22-17(27)23-20-11-12-7-9-13(19)10-8-12/h7-11H,2-6H2,1H3,(H2,21,22,23,27)
InChIKeyFINNNLCYCVYJKV-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.23
Rot. Bonds4

About ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate

ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate (PubChem CID 5061357) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
PubChem CID5061357
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Nameethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(NC(=S)NN=Cc2ccc(F)cc2)nc2c1CCCC2
InChIInChI=1S/C18H20FN5O2S/c1-2-26-18(25)24-15-6-4-3-5-14(15)21-16(24)22-17(27)23-20-11-12-7-9-13(19)10-8-12/h7-11H,2-6H2,1H3,(H2,21,22,23,27)
InChIKeyFINNNLCYCVYJKV-UHFFFAOYSA-N
XLogP3.23
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate 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 ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate (CID 5061357) is ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate is CCOC(=O)n1c(NC(=S)NN=Cc2ccc(F)cc2)nc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The InChIKey is FINNNLCYCVYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-2-26-18(25)24-15-6-4-3-5-14(15)21-16(24)22-17(27)23-20-11-12-7-9-13(19)10-8-12/h7-11H,2-6H2,1H3,(H2,21,22,23,27).
What are the key properties of ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate is sourced from PubChem (CID 5061357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).