benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate

C21H25N3O4S — CID 168612866

IUPACbenzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cccc(C=NN=C(N)SCc2ccccc2)c1OCCC1OCCO1
InChIInChI=1S/C21H25N3O4S/c1-25-18-9-5-8-17(20(18)28-11-10-19-26-12-13-27-19)14-23-24-21(22)29-15-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H2,22,24)
InChIKeyTVYREHBFXBPDNG-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.42
Rot. Bonds9

About benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate (PubChem CID 168612866) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
PubChem CID168612866
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Namebenzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate
SMILESCOc1cccc(C=NN=C(N)SCc2ccccc2)c1OCCC1OCCO1
InChIInChI=1S/C21H25N3O4S/c1-25-18-9-5-8-17(20(18)28-11-10-19-26-12-13-27-19)14-23-24-21(22)29-15-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H2,22,24)
InChIKeyTVYREHBFXBPDNG-UHFFFAOYSA-N
XLogP3.42
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-[[5-bromo-2-[2-(1,3-dioxolan-2-yl)ethoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612890
benzyl N'-[[3-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612259
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390
benzyl N'-[(2-butoxyphenyl)methylideneamino]carbamimidothioate
CID 168612618
benzyl N'-[(2-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612069
benzyl N'-[(2-chloro-5-ethoxy-4-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168612405
benzyl N'-[(3-ethoxy-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168610989
benzyl N'-[(2-methoxy-5-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168613115
benzyl N'-[[2-[(4-methylphenyl)methoxy]phenyl]methylideneamino]carbamimidothioate
CID 168612249
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[[2-(4-propan-2-ylphenoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613638

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate (CID 168612866) is benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate is COc1cccc(C=NN=C(N)SCc2ccccc2)c1OCCC1OCCO1.
What is the InChIKey of benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
The InChIKey is TVYREHBFXBPDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-25-18-9-5-8-17(20(18)28-11-10-19-26-12-13-27-19)14-23-24-21(22)29-15-16-6-3-2-4-7-16/h2-9,14,19H,10-13,15H2,1H3,(H2,22,24).
What are the key properties of benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate has a molecular weight of 415.52 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).