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

C13H14IN5OS — CID 21232397

IUPAC2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
SMILESCCC(Sc1ncnc(N)n1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H14IN5OS/c1-2-10(21-13-17-7-16-12(15)19-13)11(20)18-9-5-3-8(14)4-6-9/h3-7,10H,2H2,1H3,(H,18,20)(H2,15,16,17,19)
InChIKeySNKCKVRZPNUVIY-UHFFFAOYSA-N
MW415.26 g/mol
LogP2.57
Rot. Bonds5

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

2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide (PubChem CID 21232397) has the molecular formula C13H14IN5OS and a molecular weight of 415.26 g/mol. Its IUPAC name is 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide.

Molecular Properties

Compound Name2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
PubChem CID21232397
Molecular FormulaC13H14IN5OS
Molecular Weight415.26 g/mol
Exact Mass415.00
IUPAC Name2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
SMILESCCC(Sc1ncnc(N)n1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H14IN5OS/c1-2-10(21-13-17-7-16-12(15)19-13)11(20)18-9-5-3-8(14)4-6-9/h3-7,10H,2H2,1H3,(H,18,20)(H2,15,16,17,19)
InChIKeySNKCKVRZPNUVIY-UHFFFAOYSA-N
XLogP2.57
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(3,5-dimethylphenyl)butanamide
CID 23942179
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylphenyl)butanamide
CID 23858334
(2S)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-phenylbutanamide
CID 41176312
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide
CID 23914415
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-methylquinolin-4-yl)butanamide
CID 23886100
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]butanamide
CID 23742880
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
CID 18894354
(2S)-N-(4-chlorophenyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylbutanamide
CID 7345794
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-sulfamoylphenyl)butanamide
CID 17017883
ethyl 4-amino-2-[1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758211
ethyl 4-amino-2-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 50758224
ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 92742717

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?
The IUPAC name of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide (CID 21232397) is 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide.
What is the SMILES notation for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?
The canonical SMILES for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide is CCC(Sc1ncnc(N)n1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?
The InChIKey is SNKCKVRZPNUVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN5OS/c1-2-10(21-13-17-7-16-12(15)19-13)11(20)18-9-5-3-8(14)4-6-9/h3-7,10H,2H2,1H3,(H,18,20)(H2,15,16,17,19).
What are the key properties of 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide?
2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide has a molecular weight of 415.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]-N-(4-iodophenyl)butanamide is sourced from PubChem (CID 21232397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).