benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate

C29H26N4O2S — CID 168613271

IUPACbenzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccccc1C#CCCCCN1C(=O)c2ccccc2C1=O)SCc1ccccc1
InChIInChI=1S/C29H26N4O2S/c30-29(36-21-22-12-4-3-5-13-22)32-31-20-24-16-8-7-15-23(24)14-6-1-2-11-19-33-27(34)25-17-9-10-18-26(25)28(33)35/h3-5,7-10,12-13,15-18,20H,1-2,11,19,21H2,(H2,30,32)
InChIKeyNVNKUPNMEQGSQD-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.09
Rot. Bonds8

About benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613271) has the molecular formula C29H26N4O2S and a molecular weight of 494.62 g/mol. Its IUPAC name is benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate
PubChem CID168613271
Molecular FormulaC29H26N4O2S
Molecular Weight494.62 g/mol
Exact Mass494.18
IUPAC Namebenzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccccc1C#CCCCCN1C(=O)c2ccccc2C1=O)SCc1ccccc1
InChIInChI=1S/C29H26N4O2S/c30-29(36-21-22-12-4-3-5-13-22)32-31-20-24-16-8-7-15-23(24)14-6-1-2-11-19-33-27(34)25-17-9-10-18-26(25)28(33)35/h3-5,7-10,12-13,15-18,20H,1-2,11,19,21H2,(H2,30,32)
InChIKeyNVNKUPNMEQGSQD-UHFFFAOYSA-N
XLogP5.09
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N'-[[2-(2-methylphenyl)phenyl]methylideneamino]carbamimidothioate
CID 168611776
propan-2-yl 4-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenyl]benzoate
CID 168611811
benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate
CID 168613567
benzyl N'-[(4-cyano-2,5-difluorophenyl)methylideneamino]carbamimidothioate
CID 168613156
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
benzyl N'-[[2-(bromomethyl)-5-fluorophenyl]methylideneamino]carbamimidothioate
CID 168613705
benzyl N'-[[2-(butoxymethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611472
ethane;2-hept-5-ynylisoindole-1,3-dione
CID 145234851
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate (CID 168613271) is benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccccc1C#CCCCCN1C(=O)c2ccccc2C1=O)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is NVNKUPNMEQGSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2S/c30-29(36-21-22-12-4-3-5-13-22)32-31-20-24-16-8-7-15-23(24)14-6-1-2-11-19-33-27(34)25-17-9-10-18-26(25)28(33)35/h3-5,7-10,12-13,15-18,20H,1-2,11,19,21H2,(H2,30,32).
What are the key properties of benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 494.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-[6-(1,3-dioxoisoindol-2-yl)hex-1-ynyl]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).