1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea

C13H17F3N8S2 — CID 159644018

IUPAC1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
SMILESCCNC(=S)NN=C(C(C)=NNC(=S)NCC(F)(F)F)c1ncccn1
InChIInChI=1S/C13H17F3N8S2/c1-3-17-11(25)24-22-9(10-18-5-4-6-19-10)8(2)21-23-12(26)20-7-13(14,15)16/h4-6H,3,7H2,1-2H3,(H2,17,24,25)(H2,20,23,26)
InChIKeyJMRRXKFMAKDJLX-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.07
Rot. Bonds6

About 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea

1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea (PubChem CID 159644018) has the molecular formula C13H17F3N8S2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
PubChem CID159644018
Molecular FormulaC13H17F3N8S2
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
SMILESCCNC(=S)NN=C(C(C)=NNC(=S)NCC(F)(F)F)c1ncccn1
InChIInChI=1S/C13H17F3N8S2/c1-3-17-11(25)24-22-9(10-18-5-4-6-19-10)8(2)21-23-12(26)20-7-13(14,15)16/h4-6H,3,7H2,1-2H3,(H2,17,24,25)(H2,20,23,26)
InChIKeyJMRRXKFMAKDJLX-UHFFFAOYSA-N
XLogP1.07
TPSA98.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea (CID 159644018) is 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea is CCNC(=S)NN=C(C(C)=NNC(=S)NCC(F)(F)F)c1ncccn1.
What is the InChIKey of 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The InChIKey is JMRRXKFMAKDJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N8S2/c1-3-17-11(25)24-22-9(10-18-5-4-6-19-10)8(2)21-23-12(26)20-7-13(14,15)16/h4-6H,3,7H2,1-2H3,(H2,17,24,25)(H2,20,23,26).
What are the key properties of 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea has a molecular weight of 406.46 g/mol, XLogP of 1.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea is sourced from PubChem (CID 159644018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).