2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine

C9H16ClN3S2 — CID 80607284

IUPAC2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSCc1nnc(Cl)s1
InChIInChI=1S/C9H16ClN3S2/c1-3-13(4-2)5-6-14-7-8-11-12-9(10)15-8/h3-7H2,1-2H3
InChIKeyBNWDNPRVQQQKFR-UHFFFAOYSA-N
MW265.83 g/mol
LogP2.77
Rot. Bonds7

About 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine

2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine (PubChem CID 80607284) has the molecular formula C9H16ClN3S2 and a molecular weight of 265.83 g/mol. Its IUPAC name is 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine
PubChem CID80607284
Molecular FormulaC9H16ClN3S2
Molecular Weight265.83 g/mol
Exact Mass265.05
IUPAC Name2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine
SMILESCCN(CC)CCSCc1nnc(Cl)s1
InChIInChI=1S/C9H16ClN3S2/c1-3-13(4-2)5-6-14-7-8-11-12-9(10)15-8/h3-7H2,1-2H3
InChIKeyBNWDNPRVQQQKFR-UHFFFAOYSA-N
XLogP2.77
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.83
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine?
The IUPAC name of 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine (CID 80607284) is 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine?
The canonical SMILES for 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine is CCN(CC)CCSCc1nnc(Cl)s1.
What is the InChIKey of 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine?
The InChIKey is BNWDNPRVQQQKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3S2/c1-3-13(4-2)5-6-14-7-8-11-12-9(10)15-8/h3-7H2,1-2H3.
What are the key properties of 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine?
2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine has a molecular weight of 265.83 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3,4-thiadiazol-2-yl)methylsulfanyl]-N,N-diethylethanamine is sourced from PubChem (CID 80607284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).