N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide

C19H22FN5OS — CID 145255788

IUPACN-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide
SMILESCC/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1nccc(F)c1O
InChIInChI=1S/C19H22FN5OS/c1-2-16(17-18(26)15(20)8-9-21-17)22-23-19(27)25-12-10-24(11-13-25)14-6-4-3-5-7-14/h3-9,26H,2,10-13H2,1H3,(H,23,27)/b22-16-
InChIKeySNPAITHVNJFTAT-JWGURIENSA-N
MW387.48 g/mol
LogP2.74
Rot. Bonds4

About N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide

N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide (PubChem CID 145255788) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide
PubChem CID145255788
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC NameN-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide
SMILESCC/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1nccc(F)c1O
InChIInChI=1S/C19H22FN5OS/c1-2-16(17-18(26)15(20)8-9-21-17)22-23-19(27)25-12-10-24(11-13-25)14-6-4-3-5-7-14/h3-9,26H,2,10-13H2,1H3,(H,23,27)/b22-16-
InChIKeySNPAITHVNJFTAT-JWGURIENSA-N
XLogP2.74
TPSA63.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.74
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

N-[(Z)-(8-fluoro-2,3-dihydropyrano[3,2-b]pyridin-4-ylidene)amino]-4-phenylpiperazine-1-carbothioamide
CID 126555815
N-cyclopentyl-4-phenylpiperazine-1-carbothioamide
CID 892113
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595
1-N,4-N-bis(dipyridin-2-ylmethylideneamino)piperazine-1,4-dicarbothioamide
CID 101026820
N-[(E)-(4-methoxyphenyl)methylideneamino]-4-phenylpiperazine-1-carbothioamide
CID 170856475
N-[(E)-1-(3-methyl-2-pyridinyl)ethylideneamino]azetidine-1-carbothioamide
CID 122463077
N-(1-pyridin-2-ylethylideneamino)azetidine-1-carbothioamide
CID 3003931
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
N-(dipyridin-2-ylmethylideneamino)-4-methylpiperazine-1-carbothioamide
CID 42636950
4-(4-methoxyphenyl)-N-[(Z)-pyridin-2-ylmethylideneamino]piperazine-1-carbothioamide
CID 155561975
1-(4-phenylpiperazin-1-yl)butane-1,2-dione
CID 70905363
N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 3766128

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide (CID 145255788) is N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide is CC/C(=N/NC(=S)N1CCN(c2ccccc2)CC1)c1nccc(F)c1O.
What is the InChIKey of N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide?
The InChIKey is SNPAITHVNJFTAT-JWGURIENSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-2-16(17-18(26)15(20)8-9-21-17)22-23-19(27)25-12-10-24(11-13-25)14-6-4-3-5-7-14/h3-9,26H,2,10-13H2,1H3,(H,23,27)/b22-16-.
What are the key properties of N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide?
N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide has a molecular weight of 387.48 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-fluoro-3-hydroxy-2-pyridinyl)propylideneamino]-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 145255788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).