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

C12H13FN6S — CID 162670199

IUPAC[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1nnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C12H13FN6S/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+
InChIKeyBEPDFRPSNCPHCP-VIZOYTHASA-N
MW292.34 g/mol
LogP1.27
Rot. Bonds3

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

[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea (PubChem CID 162670199) has the molecular formula C12H13FN6S and a molecular weight of 292.34 g/mol. Its IUPAC name is [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea
PubChem CID162670199
Molecular FormulaC12H13FN6S
Molecular Weight292.34 g/mol
Exact Mass292.09
IUPAC Name[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)c1nnn(-c2ccc(F)cc2)c1C
InChIInChI=1S/C12H13FN6S/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+
InChIKeyBEPDFRPSNCPHCP-VIZOYTHASA-N
XLogP1.27
TPSA81.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.27
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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Related Compounds

[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]urea
CID 162668015
[(E)-1-[5-methyl-1-(4-sulfamoylphenyl)triazol-4-yl]ethylideneamino]thiourea
CID 162671556
[(E)-1-[1-(4-chlorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea
CID 162674166
3,5-Dimethyl-4-(phenylazo)thiopyrazole-1-carboxamide
CID 3034565
1-(3-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 39240895
1-[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]-3-phenylthiourea
CID 171714405
1-(4-Fluorophenyl)-3,5-dimethylpyrazol-4-amine
CID 2120072
1-(2-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-amine
CID 39240893
1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-amine hydrochloride
CID 122164236
4-[(4-Fluorophenyl)diazenyl]-3,5-dimethylpyrazole-1-carbothioamide
CID 4388979
1-(3-fluorophenyl)-5-methyl-1H-1,2,3-triazole-4-carbothioamide
CID 25761645
(Z)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylidenehydrazine
CID 171390284

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea?
The IUPAC name of [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea (CID 162670199) is [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea is C/C(=N\NC(N)=S)c1nnn(-c2ccc(F)cc2)c1C.
What is the InChIKey of [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea?
The InChIKey is BEPDFRPSNCPHCP-VIZOYTHASA-N. The full InChI is InChI=1S/C12H13FN6S/c1-7(15-17-12(14)20)11-8(2)19(18-16-11)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H3,14,17,20)/b15-7+.
What are the key properties of [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea?
[(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea has a molecular weight of 292.34 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[1-(4-fluorophenyl)-5-methyltriazol-4-yl]ethylideneamino]thiourea is sourced from PubChem (CID 162670199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).