[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea

C25H34FN7S — CID 76572007

IUPAC[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
SMILESCc1ccc(N2CCN(c3cc(N4CCN(C)CC4)c(C=NNC(N)=S)cc3F)CC2)cc1C
InChIInChI=1S/C25H34FN7S/c1-18-4-5-21(14-19(18)2)31-10-12-33(13-11-31)24-16-23(32-8-6-30(3)7-9-32)20(15-22(24)26)17-28-29-25(27)34/h4-5,14-17H,6-13H2,1-3H3,(H3,27,29,34)
InChIKeyMLFIGTIUPKWMMR-UHFFFAOYSA-N
MW483.66 g/mol
LogP2.69
Rot. Bonds5

About [[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea

[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea (PubChem CID 76572007) has the molecular formula C25H34FN7S and a molecular weight of 483.66 g/mol. Its IUPAC name is [[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
PubChem CID76572007
Molecular FormulaC25H34FN7S
Molecular Weight483.66 g/mol
Exact Mass483.26
IUPAC Name[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
SMILESCc1ccc(N2CCN(c3cc(N4CCN(C)CC4)c(C=NNC(N)=S)cc3F)CC2)cc1C
InChIInChI=1S/C25H34FN7S/c1-18-4-5-21(14-19(18)2)31-10-12-33(13-11-31)24-16-23(32-8-6-30(3)7-9-32)20(15-22(24)26)17-28-29-25(27)34/h4-5,14-17H,6-13H2,1-3H3,(H3,27,29,34)
InChIKeyMLFIGTIUPKWMMR-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': 'anil_di_alk_E(186)', '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 [[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea (CID 76572007) is [[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea is Cc1ccc(N2CCN(c3cc(N4CCN(C)CC4)c(C=NNC(N)=S)cc3F)CC2)cc1C.
What is the InChIKey of [[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea?
The InChIKey is MLFIGTIUPKWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN7S/c1-18-4-5-21(14-19(18)2)31-10-12-33(13-11-31)24-16-23(32-8-6-30(3)7-9-32)20(15-22(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-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea?
[[4-[4-(3,4-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-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).