5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine

C15H17N3S2 — CID 142915593

IUPAC5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
SMILESC=C/C=C(/Sc1nnc(NC)s1)c1ccc(C)cc1C
InChIInChI=1S/C15H17N3S2/c1-5-6-13(12-8-7-10(2)9-11(12)3)19-15-18-17-14(16-4)20-15/h5-9H,1H2,2-4H3,(H,16,17)/b13-6+
InChIKeyXAKKWKSEDJMCOY-AWNIVKPZSA-N
MW303.46 g/mol
LogP4.52
Rot. Bonds5

About 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine

5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine (PubChem CID 142915593) has the molecular formula C15H17N3S2 and a molecular weight of 303.46 g/mol. Its IUPAC name is 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
PubChem CID142915593
Molecular FormulaC15H17N3S2
Molecular Weight303.46 g/mol
Exact Mass303.09
IUPAC Name5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
SMILESC=C/C=C(/Sc1nnc(NC)s1)c1ccc(C)cc1C
InChIInChI=1S/C15H17N3S2/c1-5-6-13(12-8-7-10(2)9-11(12)3)19-15-18-17-14(16-4)20-15/h5-9H,1H2,2-4H3,(H,16,17)/b13-6+
InChIKeyXAKKWKSEDJMCOY-AWNIVKPZSA-N
XLogP4.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.46
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine 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-dimethyl-1-[(2Z)-penta-2,4-dien-2-yl]benzene
CID 168947702
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4-dimethylphenyl)ethanone
CID 2530739
N-[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 42805654
(1Z)-1-(2,4-dimethylphenyl)buta-1,3-diene-1,2-diol
CID 146991450
5-[[2-(2,4-dimethylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 24675304
(1E)-1-(2,4-dimethylphenyl)buta-1,3-diene-1-sulfinate
CID 146288783
2,4-dimethyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100644344
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100500869
1-[(Z)-but-2-en-2-yl]-2,4-dimethylbenzene;prop-1-ene
CID 143717580
N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
2-[[5-[2-(2,4-dimethylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7883543
2,4-dimethyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 78792564

Frequently Asked Questions

What is the IUPAC name of 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine (CID 142915593) is 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine is C=C/C=C(/Sc1nnc(NC)s1)c1ccc(C)cc1C.
What is the InChIKey of 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine?
The InChIKey is XAKKWKSEDJMCOY-AWNIVKPZSA-N. The full InChI is InChI=1S/C15H17N3S2/c1-5-6-13(12-8-7-10(2)9-11(12)3)19-15-18-17-14(16-4)20-15/h5-9H,1H2,2-4H3,(H,16,17)/b13-6+.
What are the key properties of 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine?
5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine has a molecular weight of 303.46 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E)-1-(2,4-dimethylphenyl)buta-1,3-dienyl]sulfanyl-N-methyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 142915593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).