5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione

C8H13N3S2 — CID 708403

IUPAC5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NC2CCCCC2)s1
InChIInChI=1S/C8H13N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
InChIKeyJOPULZODGGQCOM-UHFFFAOYSA-N
MW215.35 g/mol
LogP2.95
Rot. Bonds2

About 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione

5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 708403) has the molecular formula C8H13N3S2 and a molecular weight of 215.35 g/mol. Its IUPAC name is 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID708403
Molecular FormulaC8H13N3S2
Molecular Weight215.35 g/mol
Exact Mass215.06
IUPAC Name5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESS=c1[nH]nc(NC2CCCCC2)s1
InChIInChI=1S/C8H13N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)
InChIKeyJOPULZODGGQCOM-UHFFFAOYSA-N
XLogP2.95
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.35
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione (CID 708403) is 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione is S=c1[nH]nc(NC2CCCCC2)s1.
What is the InChIKey of 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JOPULZODGGQCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S2/c12-8-11-10-7(13-8)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12).
What are the key properties of 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 215.35 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 708403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).