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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Related Compounds

phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate
CID 168895745
3-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-(methylamino)benzoic acid
CID 169363895
methyl 2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-hydroxybenzoate
CID 169362612
methyl N-cyano-N'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]carbamimidothioate
CID 169360715
methyl N-cyano-N'-(5-nitronaphthalen-1-yl)carbamimidothioate
CID 169363049
5-[[(cyanoamino)-methylsulfanylmethylidene]amino]naphthalene-1-sulfonic acid
CID 169364615
methyl N-cyano-N'-[2-[(dimethylamino)methyl]phenyl]carbamimidothioate
CID 169360720
methyl N'-(3-chloro-2-pyrrolidin-1-ylphenyl)-N-cyanocarbamimidothioate
CID 169361170
methyl N-cyano-N'-(3-fluoro-2-propan-2-yloxyphenyl)carbamimidothioate
CID 169363013
methyl N-cyano-N'-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamimidothioate
CID 169362629
methyl N-cyano-N'-[2-(tetrazol-1-yl)phenyl]carbamimidothioate
CID 169360804
methyl N-cyano-N'-[3-(difluoromethoxy)-2-fluorophenyl]carbamimidothioate
CID 169364150

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).