[[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea

C21H21FN6OS — CID 76572035

IUPAC[[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)o1
InChIInChI=1S/C21H21FN6OS/c22-16-2-4-17(5-3-16)27-9-11-28(12-10-27)20-8-1-15(13-24-20)19-7-6-18(29-19)14-25-26-21(23)30/h1-8,13-14H,9-12H2,(H3,23,26,30)
InChIKeyBJBPSOZHTTYYDD-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.97
Rot. Bonds5

About [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea

[[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea (PubChem CID 76572035) has the molecular formula C21H21FN6OS and a molecular weight of 424.51 g/mol. Its IUPAC name is [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea
PubChem CID76572035
Molecular FormulaC21H21FN6OS
Molecular Weight424.51 g/mol
Exact Mass424.15
IUPAC Name[[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)o1
InChIInChI=1S/C21H21FN6OS/c22-16-2-4-17(5-3-16)27-9-11-28(12-10-27)20-8-1-15(13-24-20)19-7-6-18(29-19)14-25-26-21(23)30/h1-8,13-14H,9-12H2,(H3,23,26,30)
InChIKeyBJBPSOZHTTYYDD-UHFFFAOYSA-N
XLogP2.97
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.97
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'}

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Frequently Asked Questions

What is the IUPAC name of [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea (CID 76572035) is [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)o1.
What is the InChIKey of [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea?
The InChIKey is BJBPSOZHTTYYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6OS/c22-16-2-4-17(5-3-16)27-9-11-28(12-10-27)20-8-1-15(13-24-20)19-7-6-18(29-19)14-25-26-21(23)30/h1-8,13-14H,9-12H2,(H3,23,26,30).
What are the key properties of [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea?
[[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea has a molecular weight of 424.51 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 76572035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).