O-(N-cyano-C-phenylcarbonimidoyl) methanethioate

C9H6N2OS — CID 161046953

IUPACO-(N-cyano-C-phenylcarbonimidoyl) methanethioate
SMILESN#C/N=C(\OC=S)c1ccccc1
InChIInChI=1S/C9H6N2OS/c10-6-11-9(12-7-13)8-4-2-1-3-5-8/h1-5,7H/b11-9-
InChIKeyHGJURFFWSLCNKC-LUAWRHEFSA-N
MW190.23 g/mol
LogP1.89
Rot. Bonds2

About O-(N-cyano-C-phenylcarbonimidoyl) methanethioate

O-(N-cyano-C-phenylcarbonimidoyl) methanethioate (PubChem CID 161046953) has the molecular formula C9H6N2OS and a molecular weight of 190.23 g/mol. Its IUPAC name is O-(N-cyano-C-phenylcarbonimidoyl) methanethioate.

Molecular Properties

Compound NameO-(N-cyano-C-phenylcarbonimidoyl) methanethioate
PubChem CID161046953
Molecular FormulaC9H6N2OS
Molecular Weight190.23 g/mol
Exact Mass190.02
IUPAC NameO-(N-cyano-C-phenylcarbonimidoyl) methanethioate
SMILESN#C/N=C(\OC=S)c1ccccc1
InChIInChI=1S/C9H6N2OS/c10-6-11-9(12-7-13)8-4-2-1-3-5-8/h1-5,7H/b11-9-
InChIKeyHGJURFFWSLCNKC-LUAWRHEFSA-N
XLogP1.89
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N'-cyanobenzenecarboximidamide;hydrochloride
CID 75485318
phenyl (Z)-N-hydroxybenzenecarboximidate
CID 22215228
ethyl N-cyano-4-hydroxybenzenecarboximidate
CID 137211693
O-(2-cyanoethyl) benzenecarbothioate
CID 87380015
(E)-3-phenoxy-3-phenylprop-2-enenitrile
CID 66560639
4-(1-phenylethenyl)benzonitrile
CID 11977035
(Z)-2,3-diphenylbut-2-enedithial
CID 101175637
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
potassium 1-phenylethenylbenzene
CID 19358731
1-phenylethenylbenzene;hydrochloride
CID 70400725
methyl N-methylbenzenecarboximidate
CID 519475
methyl N-hydroxybenzenecarboximidate
CID 583889

Frequently Asked Questions

What is the IUPAC name of O-(N-cyano-C-phenylcarbonimidoyl) methanethioate?
The IUPAC name of O-(N-cyano-C-phenylcarbonimidoyl) methanethioate (CID 161046953) is O-(N-cyano-C-phenylcarbonimidoyl) methanethioate.
What is the SMILES notation for O-(N-cyano-C-phenylcarbonimidoyl) methanethioate?
The canonical SMILES for O-(N-cyano-C-phenylcarbonimidoyl) methanethioate is N#C/N=C(\OC=S)c1ccccc1.
What is the InChIKey of O-(N-cyano-C-phenylcarbonimidoyl) methanethioate?
The InChIKey is HGJURFFWSLCNKC-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H6N2OS/c10-6-11-9(12-7-13)8-4-2-1-3-5-8/h1-5,7H/b11-9-.
What are the key properties of O-(N-cyano-C-phenylcarbonimidoyl) methanethioate?
O-(N-cyano-C-phenylcarbonimidoyl) methanethioate has a molecular weight of 190.23 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(N-cyano-C-phenylcarbonimidoyl) methanethioate is sourced from PubChem (CID 161046953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).