benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate

C25H26N4O3S — CID 168612907

IUPACbenzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C25H26N4O3S/c1-31-23-14-21(16-28-29-25(26)33-18-20-10-6-3-7-11-20)12-13-22(23)32-17-24(30)27-15-19-8-4-2-5-9-19/h2-14,16H,15,17-18H2,1H3,(H2,26,29)(H,27,30)
InChIKeyYBVMBRURBVHKAC-UHFFFAOYSA-N
MW462.58 g/mol
LogP3.97
Rot. Bonds10

About benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate

benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 168612907) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID168612907
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Namebenzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C25H26N4O3S/c1-31-23-14-21(16-28-29-25(26)33-18-20-10-6-3-7-11-20)12-13-22(23)32-17-24(30)27-15-19-8-4-2-5-9-19/h2-14,16H,15,17-18H2,1H3,(H2,26,29)(H,27,30)
InChIKeyYBVMBRURBVHKAC-UHFFFAOYSA-N
XLogP3.97
TPSA98.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]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-(benzylamino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612911
benzyl N'-[[3-methoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612910
benzyl N'-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611943
benzyl N'-[[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611956
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
N-benzyl-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 57365590
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168613084
benzyl N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611141
benzyl N'-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168612006

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate (CID 168612907) is benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate is COc1cc(C=NN=C(N)SCc2ccccc2)ccc1OCC(=O)NCc1ccccc1.
What is the InChIKey of benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is YBVMBRURBVHKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-31-23-14-21(16-28-29-25(26)33-18-20-10-6-3-7-11-20)12-13-22(23)32-17-24(30)27-15-19-8-4-2-5-9-19/h2-14,16H,15,17-18H2,1H3,(H2,26,29)(H,27,30).
What are the key properties of benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 462.58 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[4-[2-(benzylamino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).