methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate

C10H8N4OS — CID 169361622

IUPACmethyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc2ocnc12)NC#N
InChIInChI=1S/C10H8N4OS/c1-16-10(12-5-11)14-7-3-2-4-8-9(7)13-6-15-8/h2-4,6H,1H3,(H,12,14)
InChIKeyXTDXYDDCJZQRBU-UHFFFAOYSA-N
MW232.27 g/mol
LogP2.25
Rot. Bonds1

About methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate

methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate (PubChem CID 169361622) has the molecular formula C10H8N4OS and a molecular weight of 232.27 g/mol. Its IUPAC name is methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate
PubChem CID169361622
Molecular FormulaC10H8N4OS
Molecular Weight232.27 g/mol
Exact Mass232.04
IUPAC Namemethyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cccc2ocnc12)NC#N
InChIInChI=1S/C10H8N4OS/c1-16-10(12-5-11)14-7-3-2-4-8-9(7)13-6-15-8/h2-4,6H,1H3,(H,12,14)
InChIKeyXTDXYDDCJZQRBU-UHFFFAOYSA-N
XLogP2.25
TPSA74.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 52.25
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'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate (CID 169361622) is methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate is CS/C(=N\c1cccc2ocnc12)NC#N.
What is the InChIKey of methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate?
The InChIKey is XTDXYDDCJZQRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4OS/c1-16-10(12-5-11)14-7-3-2-4-8-9(7)13-6-15-8/h2-4,6H,1H3,(H,12,14).
What are the key properties of methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate?
methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate has a molecular weight of 232.27 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169361622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).