[(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea

C21H26F4N8S — CID 149130821

IUPAC[(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea
SMILESCN1CCN(c2cc(NCCNc3ccc(C(F)(F)F)cn3)c(F)cc2/C=N\NC(N)=S)CC1
InChIInChI=1S/C21H26F4N8S/c1-32-6-8-33(9-7-32)18-11-17(16(22)10-14(18)12-30-31-20(26)34)27-4-5-28-19-3-2-15(13-29-19)21(23,24)25/h2-3,10-13,27H,4-9H2,1H3,(H,28,29)(H3,26,31,34)/b30-12-
InChIKeyRCLPUABKBRQZMD-FTCYSYDXSA-N
MW498.55 g/mol
LogP2.68
Rot. Bonds8

About [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea

[(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea (PubChem CID 149130821) has the molecular formula C21H26F4N8S and a molecular weight of 498.55 g/mol. Its IUPAC name is [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea
PubChem CID149130821
Molecular FormulaC21H26F4N8S
Molecular Weight498.55 g/mol
Exact Mass498.19
IUPAC Name[(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea
SMILESCN1CCN(c2cc(NCCNc3ccc(C(F)(F)F)cn3)c(F)cc2/C=N\NC(N)=S)CC1
InChIInChI=1S/C21H26F4N8S/c1-32-6-8-33(9-7-32)18-11-17(16(22)10-14(18)12-30-31-20(26)34)27-4-5-28-19-3-2-15(13-29-19)21(23,24)25/h2-3,10-13,27H,4-9H2,1H3,(H,28,29)(H3,26,31,34)/b30-12-
InChIKeyRCLPUABKBRQZMD-FTCYSYDXSA-N
XLogP2.68
TPSA93.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.55
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]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 [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea?
The IUPAC name of [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea (CID 149130821) is [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea is CN1CCN(c2cc(NCCNc3ccc(C(F)(F)F)cn3)c(F)cc2/C=N\NC(N)=S)CC1.
What is the InChIKey of [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea?
The InChIKey is RCLPUABKBRQZMD-FTCYSYDXSA-N. The full InChI is InChI=1S/C21H26F4N8S/c1-32-6-8-33(9-7-32)18-11-17(16(22)10-14(18)12-30-31-20(26)34)27-4-5-28-19-3-2-15(13-29-19)21(23,24)25/h2-3,10-13,27H,4-9H2,1H3,(H,28,29)(H3,26,31,34)/b30-12-.
What are the key properties of [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea?
[(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea has a molecular weight of 498.55 g/mol, XLogP of 2.68, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 149130821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).