[[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea

C24H25FN6S — CID 76572597

IUPAC[[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(N3CCN(Cc4cccc(F)c4)CC3)nc2)cc1
InChIInChI=1S/C24H25FN6S/c25-22-3-1-2-19(14-22)17-30-10-12-31(13-11-30)23-9-8-21(16-27-23)20-6-4-18(5-7-20)15-28-29-24(26)32/h1-9,14-16H,10-13,17H2,(H3,26,29,32)
InChIKeyNAANFZRXYFDUKK-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.38
Rot. Bonds6

About [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea

[[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea (PubChem CID 76572597) has the molecular formula C24H25FN6S and a molecular weight of 448.57 g/mol. Its IUPAC name is [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea
PubChem CID76572597
Molecular FormulaC24H25FN6S
Molecular Weight448.57 g/mol
Exact Mass448.18
IUPAC Name[[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc(N3CCN(Cc4cccc(F)c4)CC3)nc2)cc1
InChIInChI=1S/C24H25FN6S/c25-22-3-1-2-19(14-22)17-30-10-12-31(13-11-30)23-9-8-21(16-27-23)20-6-4-18(5-7-20)15-28-29-24(26)32/h1-9,14-16H,10-13,17H2,(H3,26,29,32)
InChIKeyNAANFZRXYFDUKK-UHFFFAOYSA-N
XLogP3.38
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 174565375
[[4-[6-(4-cyclohexylpiperazin-1-yl)-3-pyridinyl]phenyl]methylideneamino]thiourea
CID 76572603
[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]thiourea
CID 168536231
[[5-[6-[4-(4-fluorophenyl)piperazin-1-yl]-3-pyridinyl]furan-2-yl]methylideneamino]thiourea
CID 76572035
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[[3-fluoro-4-[4-(3-fluorophenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572529
[[4-(6-chloro-5-fluoro-3-pyridinyl)phenyl]methylideneamino]thiourea
CID 168535926
[[3-fluoro-4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572325
[[4-(4-benzyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76572167
[[2-chloro-4-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572544
1-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyrimidin-4-yl]piperidin-4-ol
CID 72934998
[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 76571999

Frequently Asked Questions

What is the IUPAC name of [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea (CID 76572597) is [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccc(N3CCN(Cc4cccc(F)c4)CC3)nc2)cc1.
What is the InChIKey of [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea?
The InChIKey is NAANFZRXYFDUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6S/c25-22-3-1-2-19(14-22)17-30-10-12-31(13-11-30)23-9-8-21(16-27-23)20-6-4-18(5-7-20)15-28-29-24(26)32/h1-9,14-16H,10-13,17H2,(H3,26,29,32).
What are the key properties of [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea?
[[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea has a molecular weight of 448.57 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 76572597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).