benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate

C18H20ClN3O2S — CID 168612405

IUPACbenzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1OC
InChIInChI=1S/C18H20ClN3O2S/c1-3-24-17-9-14(15(19)10-16(17)23-2)11-21-22-18(20)25-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H2,20,22)
InChIKeyZEAWXRUXQFBFDW-UHFFFAOYSA-N
MW377.90 g/mol
LogP4.33
Rot. Bonds7

About benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612405) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612405
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC Namebenzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCCOc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1OC
InChIInChI=1S/C18H20ClN3O2S/c1-3-24-17-9-14(15(19)10-16(17)23-2)11-21-22-18(20)25-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H2,20,22)
InChIKeyZEAWXRUXQFBFDW-UHFFFAOYSA-N
XLogP4.33
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'-[(2-chloro-5-ethoxy-4-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'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
2-[(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]guanidine
CID 168592621
benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168613142
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612660
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]carbamimidothioate
CID 168612968

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate (CID 168612405) is benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate is CCOc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1OC.
What is the InChIKey of benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is ZEAWXRUXQFBFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-3-24-17-9-14(15(19)10-16(17)23-2)11-21-22-18(20)25-12-13-7-5-4-6-8-13/h4-11H,3,12H2,1-2H3,(H2,20,22).
What are the key properties of benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 377.90 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).