2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

C13H16N4OS2 — CID 18894694

IUPAC2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C13H16N4OS2/c1-3-11(20-10-6-4-5-9(14)7-10)12(18)15-13-17-16-8(2)19-13/h4-7,11H,3,14H2,1-2H3,(H,15,17,18)
InChIKeyKSZNYOFYXCGOGX-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.94
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide

2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 18894694) has the molecular formula C13H16N4OS2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
PubChem CID18894694
Molecular FormulaC13H16N4OS2
Molecular Weight308.43 g/mol
Exact Mass308.08
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1nnc(C)s1
InChIInChI=1S/C13H16N4OS2/c1-3-11(20-10-6-4-5-9(14)7-10)12(18)15-13-17-16-8(2)19-13/h4-7,11H,3,14H2,1-2H3,(H,15,17,18)
InChIKeyKSZNYOFYXCGOGX-UHFFFAOYSA-N
XLogP2.94
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18898808
N-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 19298780
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19318246
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18894676
N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylbutanamide
CID 16815394
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
CID 18894354
2-(3-aminophenyl)sulfanyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 18894702
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343
2-(3-aminophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 18894352
2-(3-aminophenyl)sulfanyl-N-(4-methoxyphenyl)butanamide
CID 18894350
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
N-[(E)-3-[3-[1-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 19320568

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide (CID 18894694) is 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is CCC(Sc1cccc(N)c1)C(=O)Nc1nnc(C)s1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
The InChIKey is KSZNYOFYXCGOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS2/c1-3-11(20-10-6-4-5-9(14)7-10)12(18)15-13-17-16-8(2)19-13/h4-7,11H,3,14H2,1-2H3,(H,15,17,18).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide?
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 308.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 18894694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).