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

C5H9N3S2 — CID 4962618

IUPAC5-(propylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCNc1n[nH]c(=S)s1
InChIInChI=1S/C5H9N3S2/c1-2-3-6-4-7-8-5(9)10-4/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyNJQJHXZXNVNCMI-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.02
Rot. Bonds3

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

5-(propylamino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 4962618) has the molecular formula C5H9N3S2 and a molecular weight of 175.28 g/mol. Its IUPAC name is 5-(propylamino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(propylamino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID4962618
Molecular FormulaC5H9N3S2
Molecular Weight175.28 g/mol
Exact Mass175.02
IUPAC Name5-(propylamino)-3H-1,3,4-thiadiazole-2-thione
SMILESCCCNc1n[nH]c(=S)s1
InChIInChI=1S/C5H9N3S2/c1-2-3-6-4-7-8-5(9)10-4/h2-3H2,1H3,(H,6,7)(H,8,9)
InChIKeyNJQJHXZXNVNCMI-UHFFFAOYSA-N
XLogP2.02
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.02
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-(propylamino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(propylamino)-3H-1,3,4-thiadiazole-2-thione (CID 4962618) is 5-(propylamino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(propylamino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(propylamino)-3H-1,3,4-thiadiazole-2-thione is CCCNc1n[nH]c(=S)s1.
What is the InChIKey of 5-(propylamino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is NJQJHXZXNVNCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S2/c1-2-3-6-4-7-8-5(9)10-4/h2-3H2,1H3,(H,6,7)(H,8,9).
What are the key properties of 5-(propylamino)-3H-1,3,4-thiadiazole-2-thione?
5-(propylamino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 175.28 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propylamino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 4962618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).