N-[(pyridin-4-ylcarbothioylamino)methyl]pyridine-4-carbothioamide hydrate

Systemtic Name: N-[(pyridin-4-ylcarbothioylamino)methyl]pyridine-4-carbothioamide hydrate Openeye Name: N-[(pyridine-4-carbothioylamino)methyl]pyridine-4-carbothioamide hydrate CAS Name: N-[[[pyridin-4-yl(sulfanylidene)methyl]amino]methyl]-4-pyridinecarbothioamide hydrate IUPAC Name: N-[(pyridine-4-carbothioylamino)methyl]pyridine-4-carbothioamide hydrate Traditional Name: N-[(pyridine-4-carbothioylamino)methyl]thioisonicotinamide hydrate Formula: C13H14N4OS2 MolecularWeight: 306.40646

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CN=CC=C1C(=S)NCNC(=S)C2=CC=NC=C2.O

Isomeric SMILES

C1=CN=CC=C1C(=S)NCNC(=S)C2=CC=NC=C2.O

InChI

InChI=1S/C13H12N4S2.H2O/c18-12(10-1-5-14-6-2-10)16-9-17-13(19)11-3-7-15-8-4-11;/h1-8H,9H2,(H,16,18)(H,17,19);1H2