2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C15H17N3OS3 — CID 133202307

IUPAC2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)C(C)Sc2ccc(C)cc2)s1
InChIInChI=1S/C15H17N3OS3/c1-4-9-20-15-18-17-14(22-15)16-13(19)11(3)21-12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,16,17,19)
InChIKeyFEKDQMPYGVVCTJ-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.24
Rot. Bonds7

About 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 133202307) has the molecular formula C15H17N3OS3 and a molecular weight of 351.52 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID133202307
Molecular FormulaC15H17N3OS3
Molecular Weight351.52 g/mol
Exact Mass351.05
IUPAC Name2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESC=CCSc1nnc(NC(=O)C(C)Sc2ccc(C)cc2)s1
InChIInChI=1S/C15H17N3OS3/c1-4-9-20-15-18-17-14(22-15)16-13(19)11(3)21-12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,16,17,19)
InChIKeyFEKDQMPYGVVCTJ-UHFFFAOYSA-N
XLogP4.24
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855546
(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855547
(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9397243
(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100636584
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
(2R)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2232086
2-[(4-methylphenyl)methylsulfanyl]-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 92507887
(2S)-2-(4-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92507886
(2S)-2-(3-methylphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 100503706
(2S)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727906
(2R)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727893
(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121110

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 133202307) is 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is C=CCSc1nnc(NC(=O)C(C)Sc2ccc(C)cc2)s1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is FEKDQMPYGVVCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS3/c1-4-9-20-15-18-17-14(22-15)16-13(19)11(3)21-12-7-5-10(2)6-8-12/h4-8,11H,1,9H2,2-3H3,(H,16,17,19).
What are the key properties of 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 351.52 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 133202307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).