(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate

C18H19ClN2O3S — CID 8774989

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate
SMILESCOc1ccccc1C/N=C(\N)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H19ClN2O3S/c1-22-16-5-3-2-4-12(16)8-21-18(20)25-10-14-7-15(19)6-13-9-23-11-24-17(13)14/h2-7H,8-11H2,1H3,(H2,20,21)
InChIKeyVJWYXYRACMVDLP-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.96
Rot. Bonds5

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate (PubChem CID 8774989) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate
PubChem CID8774989
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate
SMILESCOc1ccccc1C/N=C(\N)SCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C18H19ClN2O3S/c1-22-16-5-3-2-4-12(16)8-21-18(20)25-10-14-7-15(19)6-13-9-23-11-24-17(13)14/h2-7H,8-11H2,1H3,(H2,20,21)
InChIKeyVJWYXYRACMVDLP-UHFFFAOYSA-N
XLogP3.96
TPSA66.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate (CID 8774989) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate is COc1ccccc1C/N=C(\N)SCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate?
The InChIKey is VJWYXYRACMVDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-22-16-5-3-2-4-12(16)8-21-18(20)25-10-14-7-15(19)6-13-9-23-11-24-17(13)14/h2-7H,8-11H2,1H3,(H2,20,21).
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate has a molecular weight of 378.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl N'-[(2-methoxyphenyl)methyl]carbamimidothioate is sourced from PubChem (CID 8774989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).