N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide

C12H21N3OS2 — CID 19228550

IUPACN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
SMILESCCCCSc1nnc(NC(=O)CC(C)(C)C)s1
InChIInChI=1S/C12H21N3OS2/c1-5-6-7-17-11-15-14-10(18-11)13-9(16)8-12(2,3)4/h5-8H2,1-4H3,(H,13,14,16)
InChIKeyBYDKFMUHOKNPEE-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.81
Rot. Bonds6

About N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide

N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide (PubChem CID 19228550) has the molecular formula C12H21N3OS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
PubChem CID19228550
Molecular FormulaC12H21N3OS2
Molecular Weight287.45 g/mol
Exact Mass287.11
IUPAC NameN-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
SMILESCCCCSc1nnc(NC(=O)CC(C)(C)C)s1
InChIInChI=1S/C12H21N3OS2/c1-5-6-7-17-11-15-14-10(18-11)13-9(16)8-12(2,3)4/h5-8H2,1-4H3,(H,13,14,16)
InChIKeyBYDKFMUHOKNPEE-UHFFFAOYSA-N
XLogP3.81
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanoate
CID 42805496
2-[[5-(3,3-dimethylbutanoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61285334
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-chlorophenyl)acetamide
CID 19114647
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
2-benzylsulfanyl-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 40827786
5-butylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 14601483
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-methylthiadiazole-5-carboxamide
CID 121029144
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide
CID 19228203
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 5179103
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 4920912

Frequently Asked Questions

What is the IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide (CID 19228550) is N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide is CCCCSc1nnc(NC(=O)CC(C)(C)C)s1.
What is the InChIKey of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide?
The InChIKey is BYDKFMUHOKNPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS2/c1-5-6-7-17-11-15-14-10(18-11)13-9(16)8-12(2,3)4/h5-8H2,1-4H3,(H,13,14,16).
What are the key properties of N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide?
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide has a molecular weight of 287.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 19228550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).