[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

C23H29F2N5S — CID 91288592

IUPAC[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESCC(C)CN1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H29F2N5S/c1-16(2)14-29-8-9-30(15-19(29)10-17-6-4-3-5-7-17)22-12-20(24)18(11-21(22)25)13-27-28-23(26)31/h3-7,11-13,16,19H,8-10,14-15H2,1-2H3,(H3,26,28,31)/t19-/m0/s1
InChIKeyIQZQURZSJSCSPC-IBGZPJMESA-N
MW445.58 g/mol
LogP3.52
Rot. Bonds7

About [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea

[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (PubChem CID 91288592) has the molecular formula C23H29F2N5S and a molecular weight of 445.58 g/mol. Its IUPAC name is [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
PubChem CID91288592
Molecular FormulaC23H29F2N5S
Molecular Weight445.58 g/mol
Exact Mass445.21
IUPAC Name[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
SMILESCC(C)CN1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C23H29F2N5S/c1-16(2)14-29-8-9-30(15-19(29)10-17-6-4-3-5-7-17)22-12-20(24)18(11-21(22)25)13-27-28-23(26)31/h3-7,11-13,16,19H,8-10,14-15H2,1-2H3,(H3,26,28,31)/t19-/m0/s1
InChIKeyIQZQURZSJSCSPC-IBGZPJMESA-N
XLogP3.52
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 53.52
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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Related Compounds

[[4-[(3R)-4-benzyl-3-phenylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91423213
[[4-[(3R)-4-benzyl-3-(phenylmethoxymethyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91242614
[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-(phenylmethoxymethyl)piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 91140286
[[2,5-difluoro-4-[(3R)-3-phenyl-4-propan-2-ylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90746691
[[4-[(3S)-4-[(2,5-dichlorophenyl)methyl]-3-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91165637
[[2,5-difluoro-4-[(3R)-4-[(4-fluorophenyl)methyl]-3-phenylpiperazin-1-yl]phenyl]methylideneamino]thiourea
CID 90930684
[[4-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90904221
[[4-[(1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 91089075
[[2,5-difluoro-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]phenyl]methylideneamino]thiourea
CID 76572021
[(E)-[5-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(3R)-3-methylpyrrolidin-1-yl]phenyl]methylideneamino]thiourea
CID 142921374
[[4-[[(1R)-3-benzylcyclopentyl]-methylamino]-2,5-difluorophenyl]methylideneamino]thiourea
CID 90935758
[[4-[4-[(2-chlorophenyl)methylamino]piperidin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea
CID 76572687

Frequently Asked Questions

What is the IUPAC name of [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea (CID 91288592) is [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is CC(C)CN1CCN(c2cc(F)c(C=NNC(N)=S)cc2F)C[C@@H]1Cc1ccccc1.
What is the InChIKey of [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
The InChIKey is IQZQURZSJSCSPC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H29F2N5S/c1-16(2)14-29-8-9-30(15-19(29)10-17-6-4-3-5-7-17)22-12-20(24)18(11-21(22)25)13-27-28-23(26)31/h3-7,11-13,16,19H,8-10,14-15H2,1-2H3,(H3,26,28,31)/t19-/m0/s1.
What are the key properties of [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea?
[[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea has a molecular weight of 445.58 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3S)-3-benzyl-4-(2-methylpropyl)piperazin-1-yl]-2,5-difluorophenyl]methylideneamino]thiourea is sourced from PubChem (CID 91288592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).