[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea

C25H34FN7S — CID 76572627

IUPAC[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
SMILESCc1ccc(C)c(N2CCN(c3cc(N4CCN(C)CC4)c(C=NNC(N)=S)cc3F)CC2)c1
InChIInChI=1S/C25H34FN7S/c1-18-4-5-19(2)22(14-18)31-10-12-33(13-11-31)24-16-23(32-8-6-30(3)7-9-32)20(15-21(24)26)17-28-29-25(27)34/h4-5,14-17H,6-13H2,1-3H3,(H3,27,29,34)
InChIKeyNEBGGLWZYGUPJP-UHFFFAOYSA-N
MW483.66 g/mol
LogP2.69
Rot. Bonds5

About [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea

[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea (PubChem CID 76572627) has the molecular formula C25H34FN7S and a molecular weight of 483.66 g/mol. Its IUPAC name is [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
PubChem CID76572627
Molecular FormulaC25H34FN7S
Molecular Weight483.66 g/mol
Exact Mass483.26
IUPAC Name[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
SMILESCc1ccc(C)c(N2CCN(c3cc(N4CCN(C)CC4)c(C=NNC(N)=S)cc3F)CC2)c1
InChIInChI=1S/C25H34FN7S/c1-18-4-5-19(2)22(14-18)31-10-12-33(13-11-31)24-16-23(32-8-6-30(3)7-9-32)20(15-21(24)26)17-28-29-25(27)34/h4-5,14-17H,6-13H2,1-3H3,(H3,27,29,34)
InChIKeyNEBGGLWZYGUPJP-UHFFFAOYSA-N
XLogP2.69
TPSA63.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.66
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)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

Related Compounds

[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 76572007
[[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572294
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[(Z)-[5-fluoro-2-(4-methylpiperazin-1-yl)-4-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethylamino]phenyl]methylideneamino]thiourea
CID 149130821
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91265250
[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
CID 91504424
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91450793
[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
CID 91055518
[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
CID 91411054
[[5-fluoro-2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76571970

Frequently Asked Questions

What is the IUPAC name of [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea (CID 76572627) is [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea is Cc1ccc(C)c(N2CCN(c3cc(N4CCN(C)CC4)c(C=NNC(N)=S)cc3F)CC2)c1.
What is the InChIKey of [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea?
The InChIKey is NEBGGLWZYGUPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7S/c1-18-4-5-19(2)22(14-18)31-10-12-33(13-11-31)24-16-23(32-8-6-30(3)7-9-32)20(15-21(24)26)17-28-29-25(27)34/h4-5,14-17H,6-13H2,1-3H3,(H3,27,29,34).
What are the key properties of [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea?
[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea has a molecular weight of 483.66 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).