N-(2-chloro-5-thiazolylmethyl)-S-methyl-N'-nitroisothiourea

HCID 136331499

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: CSC(=N[N+](=O)[O-])NCc1cnc(Cl)s1
InChIKey: AJPJSQCDGQOYJQ-UHFFFAOYSA-N
Molecular formula: C6H7ClN4O2S2
Average molar mass: 266.7 g/mol
Monoisotopic mass: 265.9698955

Names & identifiers

Preferred name: N-(2-chloro-5-thiazolylmethyl)-S-methyl-N'-nitroisothiourea
IUPAC: methyl N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N'-nitrocarbamimidothioate

Names & synonyms

SCHEMBL7840104AJPJSQCDGQOYJQ-UHFFFAOYSA-NN-(2-chloro-5-thiazolylmethyl)-S-methyl-N'-nitroisothiourea

Database identifiers

PubChem CID: 136331499

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 137 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 260

Related reactions

12 records

New reaction record

HRID 197976As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 319004As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 692862As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 698878As reactantTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 816528As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1275361As reactantuspto-grants-2000_12

HRID 1275362As reactantuspto-grants-2000_12

HRID 1275363As reactantuspto-grants-2000_12

Compound notes

Loading…