[[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea

C28H35F4N7OS — CID 76571970

IUPAC[[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C28H35F4N7OS/c29-24-15-20(18-34-35-27(33)41)25(38-8-6-36(7-9-38)19-23-5-2-14-40-23)17-26(24)39-12-10-37(11-13-39)22-4-1-3-21(16-22)28(30,31)32/h1,3-4,15-18,23H,2,5-14,19H2,(H3,33,35,41)
InChIKeyIACCSGPOTFCALM-UHFFFAOYSA-N
MW593.70 g/mol
LogP3.64
Rot. Bonds7

About [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea

[[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76571970) has the molecular formula C28H35F4N7OS and a molecular weight of 593.70 g/mol. Its IUPAC name is [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76571970
Molecular FormulaC28H35F4N7OS
Molecular Weight593.70 g/mol
Exact Mass593.26
IUPAC Name[[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(F)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C28H35F4N7OS/c29-24-15-20(18-34-35-27(33)41)25(38-8-6-36(7-9-38)19-23-5-2-14-40-23)17-26(24)39-12-10-37(11-13-39)22-4-1-3-21(16-22)28(30,31)32/h1,3-4,15-18,23H,2,5-14,19H2,(H3,33,35,41)
InChIKeyIACCSGPOTFCALM-UHFFFAOYSA-N
XLogP3.64
TPSA72.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Related Compounds

[[2,5-difluoro-4-[4-(oxolan-2-ylmethyl)piperazin-1-yl]phenyl]methylamino]thiourea
CID 142921497
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[4-[4-(cyclohexylmethyl)piperazin-1-yl]-3-fluorophenyl]methylideneamino]thiourea
CID 76572363
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[3-fluoro-4-[4-(3-fluorophenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572529
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
1-[(Z)-[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40881483
1-[[5-chloro-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]methylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5188351
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 4620646
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91450793
3-[[N-(oxolan-2-ylmethyl)-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 50801072
3-[[N-[[(2S)-oxolan-2-yl]methyl]-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]benzoic acid
CID 94081226

Frequently Asked Questions

What is the IUPAC name of [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76571970) is [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1cc(F)c(N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1N1CCN(CC2CCCO2)CC1.
What is the InChIKey of [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is IACCSGPOTFCALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F4N7OS/c29-24-15-20(18-34-35-27(33)41)25(38-8-6-36(7-9-38)19-23-5-2-14-40-23)17-26(24)39-12-10-37(11-13-39)22-4-1-3-21(16-22)28(30,31)32/h1,3-4,15-18,23H,2,5-14,19H2,(H3,33,35,41).
What are the key properties of [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 593.70 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76571970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).