benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate

C22H23FN6O2S — CID 168612725

IUPACbenzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1)SCc1ccccc1
InChIInChI=1S/C22H23FN6O2S/c23-19-7-6-17(13-25-27-22(24)32-15-16-4-2-1-3-5-16)12-18(19)21-26-20(31-28-21)14-29-8-10-30-11-9-29/h1-7,12-13H,8-11,14-15H2,(H2,24,27)
InChIKeyYYDWXCNTJZNDKS-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.29
Rot. Bonds7

About benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612725) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate
PubChem CID168612725
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Namebenzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1)SCc1ccccc1
InChIInChI=1S/C22H23FN6O2S/c23-19-7-6-17(13-25-27-22(24)32-15-16-4-2-1-3-5-16)12-18(19)21-26-20(31-28-21)14-29-8-10-30-11-9-29/h1-7,12-13H,8-11,14-15H2,(H2,24,27)
InChIKeyYYDWXCNTJZNDKS-UHFFFAOYSA-N
XLogP3.29
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]thiourea
CID 168535525
benzyl N'-[[3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613535
N-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618571
benzyl N'-[[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168612049
4-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]-3-fluorobenzoic acid
CID 168612193
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
benzyl N'-[(2-amino-1,3-benzothiazol-6-yl)methylideneamino]carbamimidothioate
CID 168613145
2-[[3-(morpholin-4-ylmethyl)phenyl]methylideneamino]guanidine
CID 168590992
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151
benzyl N'-[[3-(1,2,4-oxadiazol-3-yl)phenyl]methylideneamino]carbamimidothioate
CID 168612231
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate (CID 168612725) is benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(F)c(-c2noc(CN3CCOCC3)n2)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is YYDWXCNTJZNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c23-19-7-6-17(13-25-27-22(24)32-15-16-4-2-1-3-5-16)12-18(19)21-26-20(31-28-21)14-29-8-10-30-11-9-29/h1-7,12-13H,8-11,14-15H2,(H2,24,27).
What are the key properties of benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 454.53 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-fluoro-3-[5-(morpholin-4-ylmethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).