methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate

C9H11N3OS — CID 5409883

IUPACmethyl (Z)-N-(carbamoylamino)benzenecarboximidothioate
SMILESCS/C(=N\NC(N)=O)c1ccccc1
InChIInChI=1S/C9H11N3OS/c1-14-8(11-12-9(10)13)7-5-3-2-4-6-7/h2-6H,1H3,(H3,10,12,13)/b11-8-
InChIKeyJFGJQUFXMLQWCD-FLIBITNWSA-N
MW209.27 g/mol
LogP1.38
Rot. Bonds2

About methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate

methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate (PubChem CID 5409883) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl (Z)-N-(carbamoylamino)benzenecarboximidothioate
PubChem CID5409883
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Namemethyl (Z)-N-(carbamoylamino)benzenecarboximidothioate
SMILESCS/C(=N\NC(N)=O)c1ccccc1
InChIInChI=1S/C9H11N3OS/c1-14-8(11-12-9(10)13)7-5-3-2-4-6-7/h2-6H,1H3,(H3,10,12,13)/b11-8-
InChIKeyJFGJQUFXMLQWCD-FLIBITNWSA-N
XLogP1.38
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 ≤ 51.38
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 (Z)-N-(carbamoylamino)benzenecarboximidothioate?
The IUPAC name of methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate (CID 5409883) is methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate.
What is the SMILES notation for methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate?
The canonical SMILES for methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate is CS/C(=N\NC(N)=O)c1ccccc1.
What is the InChIKey of methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate?
The InChIKey is JFGJQUFXMLQWCD-FLIBITNWSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-14-8(11-12-9(10)13)7-5-3-2-4-6-7/h2-6H,1H3,(H3,10,12,13)/b11-8-.
What are the key properties of methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate?
methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate has a molecular weight of 209.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-N-(carbamoylamino)benzenecarboximidothioate is sourced from PubChem (CID 5409883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).