benzyl N'-(2-methoxyphenyl)carbamimidothioate

C15H16N2OS — CID 2725482

IUPACbenzyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccccc1/N=C(\N)SCc1ccccc1
InChIInChI=1S/C15H16N2OS/c1-18-14-10-6-5-9-13(14)17-15(16)19-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,16,17)
InChIKeyOTUQOIZOZZSWRA-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.57
Rot. Bonds4

About benzyl N'-(2-methoxyphenyl)carbamimidothioate

benzyl N'-(2-methoxyphenyl)carbamimidothioate (PubChem CID 2725482) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is benzyl N'-(2-methoxyphenyl)carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-(2-methoxyphenyl)carbamimidothioate
PubChem CID2725482
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Namebenzyl N'-(2-methoxyphenyl)carbamimidothioate
SMILESCOc1ccccc1/N=C(\N)SCc1ccccc1
InChIInChI=1S/C15H16N2OS/c1-18-14-10-6-5-9-13(14)17-15(16)19-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,16,17)
InChIKeyOTUQOIZOZZSWRA-UHFFFAOYSA-N
XLogP3.57
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 benzyl N'-(2-methoxyphenyl)carbamimidothioate?
The IUPAC name of benzyl N'-(2-methoxyphenyl)carbamimidothioate (CID 2725482) is benzyl N'-(2-methoxyphenyl)carbamimidothioate.
What is the SMILES notation for benzyl N'-(2-methoxyphenyl)carbamimidothioate?
The canonical SMILES for benzyl N'-(2-methoxyphenyl)carbamimidothioate is COc1ccccc1/N=C(\N)SCc1ccccc1.
What is the InChIKey of benzyl N'-(2-methoxyphenyl)carbamimidothioate?
The InChIKey is OTUQOIZOZZSWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-18-14-10-6-5-9-13(14)17-15(16)19-11-12-7-3-2-4-8-12/h2-10H,11H2,1H3,(H2,16,17).
What are the key properties of benzyl N'-(2-methoxyphenyl)carbamimidothioate?
benzyl N'-(2-methoxyphenyl)carbamimidothioate has a molecular weight of 272.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-(2-methoxyphenyl)carbamimidothioate is sourced from PubChem (CID 2725482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).