[[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea

C20H23F2N5S — CID 76572646

IUPAC[[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCC(c1ccccc1)N1CCN(c2c(F)cc(C=NNC(N)=S)cc2F)CC1
InChIInChI=1S/C20H23F2N5S/c1-14(16-5-3-2-4-6-16)26-7-9-27(10-8-26)19-17(21)11-15(12-18(19)22)13-24-25-20(23)28/h2-6,11-14H,7-10H2,1H3,(H3,23,25,28)
InChIKeyKSRAANAEXBQRSH-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.02
Rot. Bonds5

About [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea

[[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 76572646) has the molecular formula C20H23F2N5S and a molecular weight of 403.50 g/mol. Its IUPAC name is [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID76572646
Molecular FormulaC20H23F2N5S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name[[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
SMILESCC(c1ccccc1)N1CCN(c2c(F)cc(C=NNC(N)=S)cc2F)CC1
InChIInChI=1S/C20H23F2N5S/c1-14(16-5-3-2-4-6-16)26-7-9-27(10-8-26)19-17(21)11-15(12-18(19)22)13-24-25-20(23)28/h2-6,11-14H,7-10H2,1H3,(H3,23,25,28)
InChIKeyKSRAANAEXBQRSH-UHFFFAOYSA-N
XLogP3.02
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea (CID 76572646) is [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is CC(c1ccccc1)N1CCN(c2c(F)cc(C=NNC(N)=S)cc2F)CC1.
What is the InChIKey of [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is KSRAANAEXBQRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5S/c1-14(16-5-3-2-4-6-16)26-7-9-27(10-8-26)19-17(21)11-15(12-18(19)22)13-24-25-20(23)28/h2-6,11-14H,7-10H2,1H3,(H3,23,25,28).
What are the key properties of [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea?
[[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 403.50 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3,5-difluoro-4-[4-(1-phenylethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).