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

C4H7N3S2 — CID 20524616

IUPAC5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(N)c1n[nH]c(=S)s1
InChIInChI=1S/C4H7N3S2/c1-2(5)3-6-7-4(8)9-3/h2H,5H2,1H3,(H,7,8)
InChIKeyBCHSWKOZXFXCRA-UHFFFAOYSA-N
MW161.25 g/mol
LogP1.22
Rot. Bonds1

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

5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 20524616) has the molecular formula C4H7N3S2 and a molecular weight of 161.25 g/mol. Its IUPAC name is 5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione
PubChem CID20524616
Molecular FormulaC4H7N3S2
Molecular Weight161.25 g/mol
Exact Mass161.01
IUPAC Name5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione
SMILESCC(N)c1n[nH]c(=S)s1
InChIInChI=1S/C4H7N3S2/c1-2(5)3-6-7-4(8)9-3/h2H,5H2,1H3,(H,7,8)
InChIKeyBCHSWKOZXFXCRA-UHFFFAOYSA-N
XLogP1.22
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 51.22
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-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione (CID 20524616) is 5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione is CC(N)c1n[nH]c(=S)s1.
What is the InChIKey of 5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is BCHSWKOZXFXCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3S2/c1-2(5)3-6-7-4(8)9-3/h2H,5H2,1H3,(H,7,8).
What are the key properties of 5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione?
5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 161.25 g/mol, XLogP of 1.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-aminoethyl)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 20524616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).