benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

C23H22N4O4S — CID 168612358

IUPACbenzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N4O4S/c1-30-22-13-18(14-25-26-23(24)32-16-17-7-3-2-4-8-17)11-12-21(22)31-15-19-9-5-6-10-20(19)27(28)29/h2-14H,15-16H2,1H3,(H2,24,26)
InChIKeyAVUPIFZRQIUSDK-UHFFFAOYSA-N
MW450.52 g/mol
LogP4.76
Rot. Bonds9

About benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612358) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
PubChem CID168612358
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC Namebenzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N4O4S/c1-30-22-13-18(14-25-26-23(24)32-16-17-7-3-2-4-8-17)11-12-21(22)31-15-19-9-5-6-10-20(19)27(28)29/h2-14H,15-16H2,1H3,(H2,24,26)
InChIKeyAVUPIFZRQIUSDK-UHFFFAOYSA-N
XLogP4.76
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
benzyl N'-[[3-[(2-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611953
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612907
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[[3-methoxy-4-(phenylsulfanylmethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611930
[5-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-phenylmethoxyphenyl]boronic acid
CID 168613840
benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956
benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611943

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate (CID 168612358) is benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is COc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is AVUPIFZRQIUSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c1-30-22-13-18(14-25-26-23(24)32-16-17-7-3-2-4-8-17)11-12-21(22)31-15-19-9-5-6-10-20(19)27(28)29/h2-14H,15-16H2,1H3,(H2,24,26).
What are the key properties of benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 450.52 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).