benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate

C18H21N3O2S — CID 168612083

IUPACbenzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESCOCCOc1cccc(C=NN=C(N)SCc2ccccc2)c1
InChIInChI=1S/C18H21N3O2S/c1-22-10-11-23-17-9-5-8-16(12-17)13-20-21-18(19)24-14-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3,(H2,19,21)
InChIKeyOMFKNSVLDIJMFF-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.29
Rot. Bonds8

About benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612083) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612083
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Namebenzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESCOCCOc1cccc(C=NN=C(N)SCc2ccccc2)c1
InChIInChI=1S/C18H21N3O2S/c1-22-10-11-23-17-9-5-8-16(12-17)13-20-21-18(19)24-14-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3,(H2,19,21)
InChIKeyOMFKNSVLDIJMFF-UHFFFAOYSA-N
XLogP3.29
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'-[[3-(pyridin-2-ylmethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612034
methyl 3-[2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]-2-methoxyphenoxy]ethoxy]benzoate
CID 168612803
benzyl N'-[(3-pyridin-2-yloxyphenyl)methylideneamino]carbamimidothioate
CID 168612171
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[[4-(2-phenylethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612342
benzyl N'-[[3-[(5-bromo-2-pyridinyl)oxy]phenyl]methylideneamino]carbamimidothioate
CID 168613251
benzyl N'-[[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]carbamimidothioate
CID 168611922
benzyl N'-[(3-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168610950
benzyl N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]carbamimidothioate
CID 168611723
benzyl N'-[[4-(3-fluoropropoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613859
methyl 2-[4-[[[amino(benzylsulfanyl)methylidene]hydrazinylidene]methyl]phenoxy]acetate
CID 168611301
benzyl N'-[[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612715

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate (CID 168612083) is benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate is COCCOc1cccc(C=NN=C(N)SCc2ccccc2)c1.
What is the InChIKey of benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is OMFKNSVLDIJMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-22-10-11-23-17-9-5-8-16(12-17)13-20-21-18(19)24-14-15-6-3-2-4-7-15/h2-9,12-13H,10-11,14H2,1H3,(H2,19,21).
What are the key properties of benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 343.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-(2-methoxyethoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).