2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole

C12H17N3S4 — CID 47145472

IUPAC2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCCCCSc1nnc(SCc2csc(CC)n2)s1
InChIInChI=1S/C12H17N3S4/c1-3-5-6-16-11-14-15-12(19-11)18-8-9-7-17-10(4-2)13-9/h7H,3-6,8H2,1-2H3
InChIKeyFZXKCIFKNMZNSV-UHFFFAOYSA-N
MW331.56 g/mol
LogP4.74
Rot. Bonds8

About 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole

2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole (PubChem CID 47145472) has the molecular formula C12H17N3S4 and a molecular weight of 331.56 g/mol. Its IUPAC name is 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
PubChem CID47145472
Molecular FormulaC12H17N3S4
Molecular Weight331.56 g/mol
Exact Mass331.03
IUPAC Name2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole
SMILESCCCCSc1nnc(SCc2csc(CC)n2)s1
InChIInChI=1S/C12H17N3S4/c1-3-5-6-16-11-14-15-12(19-11)18-8-9-7-17-10(4-2)13-9/h7H,3-6,8H2,1-2H3
InChIKeyFZXKCIFKNMZNSV-UHFFFAOYSA-N
XLogP4.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The IUPAC name of 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole (CID 47145472) is 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole is CCCCSc1nnc(SCc2csc(CC)n2)s1.
What is the InChIKey of 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
The InChIKey is FZXKCIFKNMZNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S4/c1-3-5-6-16-11-14-15-12(19-11)18-8-9-7-17-10(4-2)13-9/h7H,3-6,8H2,1-2H3.
What are the key properties of 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole?
2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole has a molecular weight of 331.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 47145472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).