2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

C13H14IN3O2S2 — CID 44791694

IUPAC2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)COc2ccc(I)cc2)s1
InChIInChI=1S/C13H14IN3O2S2/c1-2-7-20-13-17-16-12(21-13)15-11(18)8-19-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16,18)
InChIKeyZAQJLGHCMHGYPD-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.66
Rot. Bonds7

About 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide

2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 44791694) has the molecular formula C13H14IN3O2S2 and a molecular weight of 435.31 g/mol. Its IUPAC name is 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
PubChem CID44791694
Molecular FormulaC13H14IN3O2S2
Molecular Weight435.31 g/mol
Exact Mass434.96
IUPAC Name2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
SMILESCCCSc1nnc(NC(=O)COc2ccc(I)cc2)s1
InChIInChI=1S/C13H14IN3O2S2/c1-2-7-20-13-17-16-12(21-13)15-11(18)8-19-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16,18)
InChIKeyZAQJLGHCMHGYPD-UHFFFAOYSA-N
XLogP3.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-nitrophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217404
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenoxy)acetamide
CID 19228480
2-(3-methyl-4-propan-2-ylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218351
N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 19218424
2-(2-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19217708
4-(4-methylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 19218778
N-[5-[(2,4-dichlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-2-(4-iodophenoxy)acetamide
CID 3328715
2-(2-propan-2-ylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218388
2-(4-chlorophenoxy)-N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 3310531
2-(4-bromo-2-tert-butylphenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 19218080
2-(4-tert-butylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 44791755
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(4-ethylphenoxy)butanamide
CID 19228203

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide (CID 44791694) is 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is CCCSc1nnc(NC(=O)COc2ccc(I)cc2)s1.
What is the InChIKey of 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is ZAQJLGHCMHGYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O2S2/c1-2-7-20-13-17-16-12(21-13)15-11(18)8-19-10-5-3-9(14)4-6-10/h3-6H,2,7-8H2,1H3,(H,15,16,18).
What are the key properties of 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide?
2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 435.31 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenoxy)-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 44791694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).