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

C18H20FN5O2S — CID 6260779

IUPACethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(NC(=S)N/N=C\c2ccc(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)/b20-11-
InChIKeyFINNNLCYCVYJKV-JAIQZWGSSA-N
MW389.46 g/mol
LogP3.23
Rot. Bonds4

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

ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate (PubChem CID 6260779) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
PubChem CID6260779
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Nameethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
SMILESCCOC(=O)n1c(NC(=S)N/N=C\c2ccc(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)/b20-11-
InChIKeyFINNNLCYCVYJKV-JAIQZWGSSA-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'}

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Related Compounds

Ethyl 2-[[(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate
CID 5061357
Ethyl 2-({[(2E)-2-(4-fluorobenzylidene)hydrazino]carbothioyl}amino)-4,5,6,7-tetrahydro-1H-benzimidazole-1-carboxylate
CID 9605809
Ethyl 2-{[(benzylamino)carbothioyl]amino}-4,5,6,7-tetrahydro-1H-benzimidazole-1-carboxylate
CID 979831

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The IUPAC name of ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate (CID 6260779) is ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate.
What is the SMILES notation for ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The canonical SMILES for ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate is CCOC(=O)n1c(NC(=S)N/N=C\c2ccc(F)cc2)nc2c1CCCC2.
What is the InChIKey of ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
The InChIKey is FINNNLCYCVYJKV-JAIQZWGSSA-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)/b20-11-.
What are the key properties of ethyl 2-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate?
ethyl 2-[[(Z)-(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-[[(Z)-(4-fluorophenyl)methylideneamino]carbamothioylamino]-4,5,6,7-tetrahydrobenzimidazole-1-carboxylate is sourced from PubChem (CID 6260779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).