N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine

C7H13N3S3 — CID 115383297

IUPACN-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCCNCCSc1nnc(SC)s1
InChIInChI=1S/C7H13N3S3/c1-3-8-4-5-12-7-10-9-6(11-2)13-7/h8H,3-5H2,1-2H3
InChIKeyVBAMGTKETSGRHH-UHFFFAOYSA-N
MW235.40 g/mol
LogP1.96
Rot. Bonds6

About N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine

N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (PubChem CID 115383297) has the molecular formula C7H13N3S3 and a molecular weight of 235.40 g/mol. Its IUPAC name is N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
PubChem CID115383297
Molecular FormulaC7H13N3S3
Molecular Weight235.40 g/mol
Exact Mass235.03
IUPAC NameN-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCCNCCSc1nnc(SC)s1
InChIInChI=1S/C7H13N3S3/c1-3-8-4-5-12-7-10-9-6(11-2)13-7/h8H,3-5H2,1-2H3
InChIKeyVBAMGTKETSGRHH-UHFFFAOYSA-N
XLogP1.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (CID 115383297) is N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is CCNCCSc1nnc(SC)s1.
What is the InChIKey of N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is VBAMGTKETSGRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3S3/c1-3-8-4-5-12-7-10-9-6(11-2)13-7/h8H,3-5H2,1-2H3.
What are the key properties of N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 235.40 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 115383297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).