5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

C5H9N3S3 — CID 22890082

IUPAC5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCNCCSc1n[nH]c(=S)s1
InChIInChI=1S/C5H9N3S3/c1-6-2-3-10-5-8-7-4(9)11-5/h6H,2-3H2,1H3,(H,7,9)
InChIKeyDYCSFDJBAWMMMJ-UHFFFAOYSA-N
MW207.35 g/mol
LogP1.51
Rot. Bonds4

About 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione

5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 22890082) has the molecular formula C5H9N3S3 and a molecular weight of 207.35 g/mol. Its IUPAC name is 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
PubChem CID22890082
Molecular FormulaC5H9N3S3
Molecular Weight207.35 g/mol
Exact Mass207.00
IUPAC Name5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione
SMILESCNCCSc1n[nH]c(=S)s1
InChIInChI=1S/C5H9N3S3/c1-6-2-3-10-5-8-7-4(9)11-5/h6H,2-3H2,1H3,(H,7,9)
InChIKeyDYCSFDJBAWMMMJ-UHFFFAOYSA-N
XLogP1.51
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione (CID 22890082) is 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is CNCCSc1n[nH]c(=S)s1.
What is the InChIKey of 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is DYCSFDJBAWMMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3S3/c1-6-2-3-10-5-8-7-4(9)11-5/h6H,2-3H2,1H3,(H,7,9).
What are the key properties of 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione?
5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 207.35 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(methylamino)ethylsulfanyl]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 22890082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).