[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea

C23H28F2N6S — CID 142921374

IUPAC[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
SMILESC[C@@H]1CCN(c2cc(N3CCN(c4ccccc4F)CC3)c(F)cc2/C=N/NC(N)=S)C1
InChIInChI=1S/C23H28F2N6S/c1-16-6-7-31(15-16)21-13-22(19(25)12-17(21)14-27-28-23(26)32)30-10-8-29(9-11-30)20-5-3-2-4-18(20)24/h2-5,12-14,16H,6-11,15H2,1H3,(H3,26,28,32)/b27-14+/t16-/m1/s1
InChIKeyWORXNSGICIEVPW-NKZWWHGNSA-N
MW458.58 g/mol
LogP3.30
Rot. Bonds5

About [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea

[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea (PubChem CID 142921374) has the molecular formula C23H28F2N6S and a molecular weight of 458.58 g/mol. Its IUPAC name is [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
PubChem CID142921374
Molecular FormulaC23H28F2N6S
Molecular Weight458.58 g/mol
Exact Mass458.21
IUPAC Name[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
SMILESC[C@@H]1CCN(c2cc(N3CCN(c4ccccc4F)CC3)c(F)cc2/C=N/NC(N)=S)C1
InChIInChI=1S/C23H28F2N6S/c1-16-6-7-31(15-16)21-13-22(19(25)12-17(21)14-27-28-23(26)32)30-10-8-29(9-11-30)20-5-3-2-4-18(20)24/h2-5,12-14,16H,6-11,15H2,1H3,(H3,26,28,32)/b27-14+/t16-/m1/s1
InChIKeyWORXNSGICIEVPW-NKZWWHGNSA-N
XLogP3.30
TPSA60.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 53.30
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

[[2-[3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(2-methylphenyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572294
[[4-[4-(4-chlorophenyl)piperazin-1-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
CID 91504424
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(4-fluorophenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91450793
[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluoro-4-[4-(3-methylphenyl)piperidin-1-yl]phenyl]methylideneamino]thiourea
CID 91265250
[[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-fluoro-4-(4-pentan-3-ylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 91578981
[[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-fluorophenyl]methylideneamino]thiourea
CID 91411054
[[4-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 76572627
[[4-[4-(3,4-dimethylphenyl)piperazin-1-yl]-5-fluoro-2-(4-methylpiperazin-1-yl)phenyl]methylideneamino]thiourea
CID 76572007
[[4-[(3R,5S)-4-(4-chlorobenzoyl)-3,5-dimethylpiperazin-1-yl]-5-fluoro-2-pyrrolidin-1-ylphenyl]methylideneamino]thiourea
CID 91055518
[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90904221
[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-5-fluoro-2-piperidin-1-ylphenyl]methylideneamino]thiourea
CID 76572524
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691

Frequently Asked Questions

What is the IUPAC name of [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea?
The IUPAC name of [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea (CID 142921374) is [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea.
What is the SMILES notation for [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea?
The canonical SMILES for [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea is C[C@@H]1CCN(c2cc(N3CCN(c4ccccc4F)CC3)c(F)cc2/C=N/NC(N)=S)C1.
What is the InChIKey of [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea?
The InChIKey is WORXNSGICIEVPW-NKZWWHGNSA-N. The full InChI is InChI=1S/C23H28F2N6S/c1-16-6-7-31(15-16)21-13-22(19(25)12-17(21)14-27-28-23(26)32)30-10-8-29(9-11-30)20-5-3-2-4-18(20)24/h2-5,12-14,16H,6-11,15H2,1H3,(H3,26,28,32)/b27-14+/t16-/m1/s1.
What are the key properties of [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea?
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea has a molecular weight of 458.58 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea is sourced from PubChem (CID 142921374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).