1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea

C26H23F3N6OS — CID 50916185

IUPAC1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H23F3N6OS/c1-16-5-4-6-17(2)23(16)31-25(37)33-32-18(3)19-7-9-20(10-8-19)24-30-15-35(34-24)21-11-13-22(14-12-21)36-26(27,28)29/h4-15H,1-3H3,(H2,31,33,37)/b32-18+
InChIKeyNWRDCAOCZCTVFT-KCSSXMTESA-N
MW524.57 g/mol
LogP6.16
Rot. Bonds6

About 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea

1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea (PubChem CID 50916185) has the molecular formula C26H23F3N6OS and a molecular weight of 524.57 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea
PubChem CID50916185
Molecular FormulaC26H23F3N6OS
Molecular Weight524.57 g/mol
Exact Mass524.16
IUPAC Name1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
InChIInChI=1S/C26H23F3N6OS/c1-16-5-4-6-17(2)23(16)31-25(37)33-32-18(3)19-7-9-20(10-8-19)24-30-15-35(34-24)21-11-13-22(14-12-21)36-26(27,28)29/h4-15H,1-3H3,(H2,31,33,37)/b32-18+
InChIKeyNWRDCAOCZCTVFT-KCSSXMTESA-N
XLogP6.16
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.57
LogP ≤ 56.16
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea (CID 50916185) is 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea is C/C(=N\NC(=S)Nc1c(C)cccc1C)c1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea?
The InChIKey is NWRDCAOCZCTVFT-KCSSXMTESA-N. The full InChI is InChI=1S/C26H23F3N6OS/c1-16-5-4-6-17(2)23(16)31-25(37)33-32-18(3)19-7-9-20(10-8-19)24-30-15-35(34-24)21-11-13-22(14-12-21)36-26(27,28)29/h4-15H,1-3H3,(H2,31,33,37)/b32-18+.
What are the key properties of 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea?
1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea has a molecular weight of 524.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-[(E)-1-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]ethylideneamino]thiourea is sourced from PubChem (CID 50916185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).