N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H20N4OS2 — CID 2589017

IUPACN-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(Nc2ccc(C)cc2)s1
InChIInChI=1S/C15H20N4OS2/c1-3-4-9-16-13(20)10-21-15-19-18-14(22-15)17-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyBFPBXDVUDJMMCK-UHFFFAOYSA-N
MW336.49 g/mol
LogP3.60
Rot. Bonds8

About N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2589017) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2589017
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC NameN-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCCCCNC(=O)CSc1nnc(Nc2ccc(C)cc2)s1
InChIInChI=1S/C15H20N4OS2/c1-3-4-9-16-13(20)10-21-15-19-18-14(22-15)17-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,18)
InChIKeyBFPBXDVUDJMMCK-UHFFFAOYSA-N
XLogP3.60
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2617357
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2103753
N-butyl-N-methyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9483703
N-[(2S)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696029
N-[(2R)-butan-2-yl]-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2696028
2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 9483825
ethyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589088
methyl 2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 2589094
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N-butyl-2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2589197
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxypropyl)acetamide
CID 8870091
N-(3-chloro-4-methylphenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754303

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2589017) is N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CCCCNC(=O)CSc1nnc(Nc2ccc(C)cc2)s1.
What is the InChIKey of N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BFPBXDVUDJMMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-3-4-9-16-13(20)10-21-15-19-18-14(22-15)17-12-7-5-11(2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,18).
What are the key properties of N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 336.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2589017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).