methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate

C18H18N2O4S — CID 8902849

IUPACmethyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS/C(N)=N/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18N2O4S/c1-22-17(21)13-4-2-12(3-5-13)11-25-18(19)20-14-6-7-15-16(10-14)24-9-8-23-15/h2-7,10H,8-9,11H2,1H3,(H2,19,20)
InChIKeyXAETUWASNBVMLV-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.12
Rot. Bonds4

About methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate

methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate (PubChem CID 8902849) has the molecular formula C18H18N2O4S and a molecular weight of 358.42 g/mol. Its IUPAC name is methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate
PubChem CID8902849
Molecular FormulaC18H18N2O4S
Molecular Weight358.42 g/mol
Exact Mass358.10
IUPAC Namemethyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CS/C(N)=N/c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H18N2O4S/c1-22-17(21)13-4-2-12(3-5-13)11-25-18(19)20-14-6-7-15-16(10-14)24-9-8-23-15/h2-7,10H,8-9,11H2,1H3,(H2,19,20)
InChIKeyXAETUWASNBVMLV-UHFFFAOYSA-N
XLogP3.12
TPSA83.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]oxybenzoate
CID 5214239
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533
(4-carbamoylphenyl)methyl N'-(3,4-dimethylphenyl)carbamimidothioate;hydrochloride
CID 71899863
(4-methoxycarbonylphenyl)methyl 2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoate
CID 2626499
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-hydroxyguanidine
CID 62481468
methyl 4-[[amino-[3-(N'-phenylcarbamimidoyl)sulfanylpropylsulfanyl]methylidene]amino]benzoate
CID 56836385
methyl 4-[2-[6-[2-(4-methoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]benzoate
CID 170457379
methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
CID 31380061
methyl 4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclopropanecarbonyl]amino]benzoate
CID 108983535
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate (CID 8902849) is methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate is COC(=O)c1ccc(CS/C(N)=N/c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate?
The InChIKey is XAETUWASNBVMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4S/c1-22-17(21)13-4-2-12(3-5-13)11-25-18(19)20-14-6-7-15-16(10-14)24-9-8-23-15/h2-7,10H,8-9,11H2,1H3,(H2,19,20).
What are the key properties of methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate?
methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate has a molecular weight of 358.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N'-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamimidoyl]sulfanylmethyl]benzoate is sourced from PubChem (CID 8902849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).