1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea

C18H17FN6S — CID 171714405

IUPAC1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1nnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C18H17FN6S/c1-12(21-23-18(26)20-15-6-4-3-5-7-15)17-13(2)25(24-22-17)16-10-8-14(19)9-11-16/h3-11H,1-2H3,(H2,20,23,26)/b21-12+
InChIKeyVSSQIYLVNASNTJ-CIAFOILYSA-N
MW368.44 g/mol
LogP3.43
Rot. Bonds4

About 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea

1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea (PubChem CID 171714405) has the molecular formula C18H17FN6S and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea
PubChem CID171714405
Molecular FormulaC18H17FN6S
Molecular Weight368.44 g/mol
Exact Mass368.12
IUPAC Name1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1nnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C18H17FN6S/c1-12(21-23-18(26)20-15-6-4-3-5-7-15)17-13(2)25(24-22-17)16-10-8-14(19)9-11-16/h3-11H,1-2H3,(H2,20,23,26)/b21-12+
InChIKeyVSSQIYLVNASNTJ-CIAFOILYSA-N
XLogP3.43
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea (CID 171714405) is 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea is C/C(=N\NC(=S)Nc1ccccc1)c1nnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea?
The InChIKey is VSSQIYLVNASNTJ-CIAFOILYSA-N. The full InChI is InChI=1S/C18H17FN6S/c1-12(21-23-18(26)20-15-6-4-3-5-7-15)17-13(2)25(24-22-17)16-10-8-14(19)9-11-16/h3-11H,1-2H3,(H2,20,23,26)/b21-12+.
What are the key properties of 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea?
1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea has a molecular weight of 368.44 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 171714405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).