N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide

C9H15N3OS2 — CID 3586309

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
SMILESCCSc1nnc(NC(=O)CC(C)C)s1
InChIInChI=1S/C9H15N3OS2/c1-4-14-9-12-11-8(15-9)10-7(13)5-6(2)3/h6H,4-5H2,1-3H3,(H,10,11,13)
InChIKeyRTWLZDCGGHYIND-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.63
Rot. Bonds5

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide (PubChem CID 3586309) has the molecular formula C9H15N3OS2 and a molecular weight of 245.37 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
PubChem CID3586309
Molecular FormulaC9H15N3OS2
Molecular Weight245.37 g/mol
Exact Mass245.07
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide
SMILESCCSc1nnc(NC(=O)CC(C)C)s1
InChIInChI=1S/C9H15N3OS2/c1-4-14-9-12-11-8(15-9)10-7(13)5-6(2)3/h6H,4-5H2,1-3H3,(H,10,11,13)
InChIKeyRTWLZDCGGHYIND-UHFFFAOYSA-N
XLogP2.63
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide (CID 3586309) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide is CCSc1nnc(NC(=O)CC(C)C)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
The InChIKey is RTWLZDCGGHYIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS2/c1-4-14-9-12-11-8(15-9)10-7(13)5-6(2)3/h6H,4-5H2,1-3H3,(H,10,11,13).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide has a molecular weight of 245.37 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-methylbutanamide is sourced from PubChem (CID 3586309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).