1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea

C15H16F6N6OS2 — CID 154933025

IUPAC1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESCC(=N\NC(=S)NCC(F)(F)F)/C(=N/NC(=S)NCC(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C15H16F6N6OS2/c1-8(24-26-12(29)22-6-14(16,17)18)11(9-2-4-10(28)5-3-9)25-27-13(30)23-7-15(19,20)21/h2-5,28H,6-7H2,1H3,(H2,22,26,29)(H2,23,27,30)/b24-8+,25-11-
InChIKeySXYUPHIHZAHACQ-DQFOEZETSA-N
MW474.46 g/mol
LogP2.53
Rot. Bonds6

About 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea

1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 154933025) has the molecular formula C15H16F6N6OS2 and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID154933025
Molecular FormulaC15H16F6N6OS2
Molecular Weight474.46 g/mol
Exact Mass474.07
IUPAC Name1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
SMILESCC(=N\NC(=S)NCC(F)(F)F)/C(=N/NC(=S)NCC(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C15H16F6N6OS2/c1-8(24-26-12(29)22-6-14(16,17)18)11(9-2-4-10(28)5-3-9)25-27-13(30)23-7-15(19,20)21/h2-5,28H,6-7H2,1H3,(H2,22,26,29)(H2,23,27,30)/b24-8+,25-11-
InChIKeySXYUPHIHZAHACQ-DQFOEZETSA-N
XLogP2.53
TPSA93.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.53
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'}

Analyze 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea (CID 154933025) is 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea is CC(=N\NC(=S)NCC(F)(F)F)/C(=N/NC(=S)NCC(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is SXYUPHIHZAHACQ-DQFOEZETSA-N. The full InChI is InChI=1S/C15H16F6N6OS2/c1-8(24-26-12(29)22-6-14(16,17)18)11(9-2-4-10(28)5-3-9)25-27-13(30)23-7-15(19,20)21/h2-5,28H,6-7H2,1H3,(H2,22,26,29)(H2,23,27,30)/b24-8+,25-11-.
What are the key properties of 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea?
1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 474.46 g/mol, XLogP of 2.53, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(1E)-1-(4-hydroxyphenyl)-1-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 154933025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).