methyl N'-benzamidocarbamimidothioate

C9H11N3OS — CID 11820940

IUPACmethyl N'-benzamidocarbamimidothioate
SMILESCS/C(N)=N/NC(=O)c1ccccc1
InChIInChI=1S/C9H11N3OS/c1-14-9(10)12-11-8(13)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,12)(H,11,13)
InChIKeyPSCIILGVIWLBET-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.01
Rot. Bonds2

About methyl N'-benzamidocarbamimidothioate

methyl N'-benzamidocarbamimidothioate (PubChem CID 11820940) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl N'-benzamidocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-benzamidocarbamimidothioate
PubChem CID11820940
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Namemethyl N'-benzamidocarbamimidothioate
SMILESCS/C(N)=N/NC(=O)c1ccccc1
InChIInChI=1S/C9H11N3OS/c1-14-9(10)12-11-8(13)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,12)(H,11,13)
InChIKeyPSCIILGVIWLBET-UHFFFAOYSA-N
XLogP1.01
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 methyl N'-benzamidocarbamimidothioate?
The IUPAC name of methyl N'-benzamidocarbamimidothioate (CID 11820940) is methyl N'-benzamidocarbamimidothioate.
What is the SMILES notation for methyl N'-benzamidocarbamimidothioate?
The canonical SMILES for methyl N'-benzamidocarbamimidothioate is CS/C(N)=N/NC(=O)c1ccccc1.
What is the InChIKey of methyl N'-benzamidocarbamimidothioate?
The InChIKey is PSCIILGVIWLBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-14-9(10)12-11-8(13)7-5-3-2-4-6-7/h2-6H,1H3,(H2,10,12)(H,11,13).
What are the key properties of methyl N'-benzamidocarbamimidothioate?
methyl N'-benzamidocarbamimidothioate has a molecular weight of 209.27 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-benzamidocarbamimidothioate is sourced from PubChem (CID 11820940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).