benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate

C17H17ClFN3OS — CID 168613142

IUPACbenzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESCCOc1ccc(C=NN=C(N)SCc2ccccc2)c(F)c1Cl
InChIInChI=1S/C17H17ClFN3OS/c1-2-23-14-9-8-13(16(19)15(14)18)10-21-22-17(20)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,20,22)
InChIKeyCBWLLMQFOMONGS-UHFFFAOYSA-N
MW365.86 g/mol
LogP4.46
Rot. Bonds6

About benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168613142) has the molecular formula C17H17ClFN3OS and a molecular weight of 365.86 g/mol. Its IUPAC name is benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168613142
Molecular FormulaC17H17ClFN3OS
Molecular Weight365.86 g/mol
Exact Mass365.08
IUPAC Namebenzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate
SMILESCCOc1ccc(C=NN=C(N)SCc2ccccc2)c(F)c1Cl
InChIInChI=1S/C17H17ClFN3OS/c1-2-23-14-9-8-13(16(19)15(14)18)10-21-22-17(20)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,20,22)
InChIKeyCBWLLMQFOMONGS-UHFFFAOYSA-N
XLogP4.46
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
CID 168611269
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
methyl 4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-3-ethoxybenzoate
CID 168613144
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 168612691
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[[5-chloro-2-[(3,4-difluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168611611
benzyl N'-[(2-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612660
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 168612696
benzyl N'-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612266

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate (CID 168613142) is benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate is CCOc1ccc(C=NN=C(N)SCc2ccccc2)c(F)c1Cl.
What is the InChIKey of benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is CBWLLMQFOMONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3OS/c1-2-23-14-9-8-13(16(19)15(14)18)10-21-22-17(20)24-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3,(H2,20,22).
What are the key properties of benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 365.86 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-chloro-4-ethoxy-2-fluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).