methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate

C13H13N5OS — CID 169364857

IUPACmethyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(N2C(=O)CN=C2C)c1)NC#N
InChIInChI=1S/C13H13N5OS/c1-9-15-7-12(19)18(9)11-5-3-4-10(6-11)17-13(20-2)16-8-14/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyCDJYXMXBVXLZMH-UHFFFAOYSA-N
MW287.35 g/mol
LogP1.87
Rot. Bonds2

About methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate

methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate (PubChem CID 169364857) has the molecular formula C13H13N5OS and a molecular weight of 287.35 g/mol. Its IUPAC name is methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate
PubChem CID169364857
Molecular FormulaC13H13N5OS
Molecular Weight287.35 g/mol
Exact Mass287.08
IUPAC Namemethyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate
SMILESCS/C(=N\c1cccc(N2C(=O)CN=C2C)c1)NC#N
InChIInChI=1S/C13H13N5OS/c1-9-15-7-12(19)18(9)11-5-3-4-10(6-11)17-13(20-2)16-8-14/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyCDJYXMXBVXLZMH-UHFFFAOYSA-N
XLogP1.87
TPSA80.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate (CID 169364857) is methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate is CS/C(=N\c1cccc(N2C(=O)CN=C2C)c1)NC#N.
What is the InChIKey of methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate?
The InChIKey is CDJYXMXBVXLZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5OS/c1-9-15-7-12(19)18(9)11-5-3-4-10(6-11)17-13(20-2)16-8-14/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate?
methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate has a molecular weight of 287.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[3-(2-methyl-5-oxo-4H-imidazol-1-yl)phenyl]carbamimidothioate is sourced from PubChem (CID 169364857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).