1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea

C15H19F3N6OS2 — CID 154933042

IUPAC1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(C(/C)=N/NC(=S)NCC(F)(F)F)\c1ccc(O)cc1
InChIInChI=1S/C15H19F3N6OS2/c1-3-19-13(26)24-22-12(10-4-6-11(25)7-5-10)9(2)21-23-14(27)20-8-15(16,17)18/h4-7,25H,3,8H2,1-2H3,(H2,19,24,26)(H2,20,23,27)/b21-9+,22-12-
InChIKeyDGICKSFHNGIZQR-XFMFAQHNSA-N
MW420.49 g/mol
LogP1.98
Rot. Bonds6

About 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea

1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea (PubChem CID 154933042) has the molecular formula C15H19F3N6OS2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
PubChem CID154933042
Molecular FormulaC15H19F3N6OS2
Molecular Weight420.49 g/mol
Exact Mass420.10
IUPAC Name1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(C(/C)=N/NC(=S)NCC(F)(F)F)\c1ccc(O)cc1
InChIInChI=1S/C15H19F3N6OS2/c1-3-19-13(26)24-22-12(10-4-6-11(25)7-5-10)9(2)21-23-14(27)20-8-15(16,17)18/h4-7,25H,3,8H2,1-2H3,(H2,19,24,26)(H2,20,23,27)/b21-9+,22-12-
InChIKeyDGICKSFHNGIZQR-XFMFAQHNSA-N
XLogP1.98
TPSA93.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea (CID 154933042) is 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea is CCNC(=S)N/N=C(C(/C)=N/NC(=S)NCC(F)(F)F)\c1ccc(O)cc1.
What is the InChIKey of 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The InChIKey is DGICKSFHNGIZQR-XFMFAQHNSA-N. The full InChI is InChI=1S/C15H19F3N6OS2/c1-3-19-13(26)24-22-12(10-4-6-11(25)7-5-10)9(2)21-23-14(27)20-8-15(16,17)18/h4-7,25H,3,8H2,1-2H3,(H2,19,24,26)(H2,20,23,27)/b21-9+,22-12-.
What are the key properties of 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea has a molecular weight of 420.49 g/mol, XLogP of 1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[(2E)-1-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea is sourced from PubChem (CID 154933042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).