2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide

C12H13IN4OS2 — CID 23914415

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
SMILESCCC(Sc1nnc(N)s1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C12H13IN4OS2/c1-2-9(19-12-17-16-11(14)20-12)10(18)15-8-5-3-7(13)4-6-8/h3-6,9H,2H2,1H3,(H2,14,16)(H,15,18)
InChIKeyHXZNXQZGLFZBEG-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.23
Rot. Bonds5

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide (PubChem CID 23914415) has the molecular formula C12H13IN4OS2 and a molecular weight of 420.30 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
PubChem CID23914415
Molecular FormulaC12H13IN4OS2
Molecular Weight420.30 g/mol
Exact Mass419.96
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
SMILESCCC(Sc1nnc(N)s1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C12H13IN4OS2/c1-2-9(19-12-17-16-11(14)20-12)10(18)15-8-5-3-7(13)4-6-8/h3-6,9H,2H2,1H3,(H2,14,16)(H,15,18)
InChIKeyHXZNXQZGLFZBEG-UHFFFAOYSA-N
XLogP3.23
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]butanehydrazide
CID 63580902
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]butanamide
CID 25043706
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 8632160
(2R)-N-(4-acetylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 834126
N-(4-methoxyphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 23970277
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 21232397
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-acetylphenyl)butanamide
CID 2931489
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
CID 18894354
(2S)-N-(4-acetylphenyl)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 2458536
4-[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 21232581
(2R)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
CID 2235339
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-diphenylbutanamide
CID 23857909

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide (CID 23914415) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide is CCC(Sc1nnc(N)s1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?
The InChIKey is HXZNXQZGLFZBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IN4OS2/c1-2-9(19-12-17-16-11(14)20-12)10(18)15-8-5-3-7(13)4-6-8/h3-6,9H,2H2,1H3,(H2,14,16)(H,15,18).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide has a molecular weight of 420.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide is sourced from PubChem (CID 23914415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).