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

C16H16ClN3O2S — CID 168612069

IUPACbenzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1O
InChIInChI=1S/C16H16ClN3O2S/c1-22-15-7-12(13(17)8-14(15)21)9-19-20-16(18)23-10-11-5-3-2-4-6-11/h2-9,21H,10H2,1H3,(H2,18,20)
InChIKeyQLUNXAIJDOTWQU-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.64
Rot. Bonds5

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

benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate (PubChem CID 168612069) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
PubChem CID168612069
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Namebenzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
SMILESCOc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1O
InChIInChI=1S/C16H16ClN3O2S/c1-22-15-7-12(13(17)8-14(15)21)9-19-20-16(18)23-10-11-5-3-2-4-6-11/h2-9,21H,10H2,1H3,(H2,18,20)
InChIKeyQLUNXAIJDOTWQU-UHFFFAOYSA-N
XLogP3.64
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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'}

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Related Compounds

benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(2,4-dichloro-5-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613276
benzyl N'-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613043
benzyl N'-[(2-hydroxy-4,5-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168611829
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2-chloro-6-hydroxy-4-(2-methoxyphenyl)sulfanylphenyl]methylideneamino]carbamimidothioate
CID 168612225
benzyl N'-[(2-chloro-4-phenylphenyl)methylideneamino]carbamimidothioate
CID 168612172
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[(2-hydroxy-5-propan-2-ylphenyl)methylideneamino]carbamimidothioate
CID 168611833
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168612917
tert-butyl N-[2-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-4-chloro-5-methoxyphenyl]carbamate
CID 168612821

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate (CID 168612069) is benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate is COc1cc(C=NN=C(N)SCc2ccccc2)c(Cl)cc1O.
What is the InChIKey of benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate?
The InChIKey is QLUNXAIJDOTWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-22-15-7-12(13(17)8-14(15)21)9-19-20-16(18)23-10-11-5-3-2-4-6-11/h2-9,21H,10H2,1H3,(H2,18,20).
What are the key properties of benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate has a molecular weight of 349.84 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).