(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

C15H19N3OS3 — CID 100636584

IUPAC(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2nnc(SC(C)C)s2)cc1
InChIInChI=1S/C15H19N3OS3/c1-9(2)20-15-18-17-14(22-15)16-13(19)11(4)21-12-7-5-10(3)6-8-12/h5-9,11H,1-4H3,(H,16,17,19)/t11-/m0/s1
InChIKeyYXAAZLFMLPEFHR-NSHDSACASA-N
MW353.54 g/mol
LogP4.47
Rot. Bonds6

About (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide

(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 100636584) has the molecular formula C15H19N3OS3 and a molecular weight of 353.54 g/mol. Its IUPAC name is (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID100636584
Molecular FormulaC15H19N3OS3
Molecular Weight353.54 g/mol
Exact Mass353.07
IUPAC Name(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2nnc(SC(C)C)s2)cc1
InChIInChI=1S/C15H19N3OS3/c1-9(2)20-15-18-17-14(22-15)16-13(19)11(4)21-12-7-5-10(3)6-8-12/h5-9,11H,1-4H3,(H,16,17,19)/t11-/m0/s1
InChIKeyYXAAZLFMLPEFHR-NSHDSACASA-N
XLogP4.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfanylpropanamide
CID 9397243
(2R)-2-(4-methylphenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 2232086
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202307
2-(4-methylphenoxy)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202119
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 4603468
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 2106088
(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121110
2-methyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3586064
N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 6919150
(2R)-2-(4-methylphenyl)sulfanyl-N-(1,3-thiazol-2-yl)propanamide
CID 2232967
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 23942509
(2R)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfanylpropanamide
CID 7121115

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide (CID 100636584) is (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1ccc(S[C@@H](C)C(=O)Nc2nnc(SC(C)C)s2)cc1.
What is the InChIKey of (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is YXAAZLFMLPEFHR-NSHDSACASA-N. The full InChI is InChI=1S/C15H19N3OS3/c1-9(2)20-15-18-17-14(22-15)16-13(19)11(4)21-12-7-5-10(3)6-8-12/h5-9,11H,1-4H3,(H,16,17,19)/t11-/m0/s1.
What are the key properties of (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide?
(2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 353.54 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylphenyl)sulfanyl-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 100636584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).