benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate

C17H16BrN3OS — CID 168612115

IUPACbenzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Br)c2c(c1)CCO2)SCc1ccccc1
InChIInChI=1S/C17H16BrN3OS/c18-15-9-13(8-14-6-7-22-16(14)15)10-20-21-17(19)23-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H2,19,21)
InChIKeySTXXUJVUJVJMKW-UHFFFAOYSA-N
MW390.31 g/mol
LogP3.97
Rot. Bonds4

About benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate

benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate (PubChem CID 168612115) has the molecular formula C17H16BrN3OS and a molecular weight of 390.31 g/mol. Its IUPAC name is benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate
PubChem CID168612115
Molecular FormulaC17H16BrN3OS
Molecular Weight390.31 g/mol
Exact Mass389.02
IUPAC Namebenzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(Br)c2c(c1)CCO2)SCc1ccccc1
InChIInChI=1S/C17H16BrN3OS/c18-15-9-13(8-14-6-7-22-16(14)15)10-20-21-17(19)23-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H2,19,21)
InChIKeySTXXUJVUJVJMKW-UHFFFAOYSA-N
XLogP3.97
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate (CID 168612115) is benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(Br)c2c(c1)CCO2)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate?
The InChIKey is STXXUJVUJVJMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3OS/c18-15-9-13(8-14-6-7-22-16(14)15)10-20-21-17(19)23-11-12-4-2-1-3-5-12/h1-5,8-10H,6-7,11H2,(H2,19,21).
What are the key properties of benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate?
benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate has a molecular weight of 390.31 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).