(2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one

C17H20N2OS2 — CID 95968690

IUPAC(2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)[C@H](C)Sc2nnc(C3CC3)s2)cc1C
InChIInChI=1S/C17H20N2OS2/c1-9-7-11(3)14(8-10(9)2)15(20)12(4)21-17-19-18-16(22-17)13-5-6-13/h7-8,12-13H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyLMYYHZPMWUCNEK-LBPRGKRZSA-N
MW332.49 g/mol
LogP4.70
Rot. Bonds5

About (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one

(2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one (PubChem CID 95968690) has the molecular formula C17H20N2OS2 and a molecular weight of 332.49 g/mol. Its IUPAC name is (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
PubChem CID95968690
Molecular FormulaC17H20N2OS2
Molecular Weight332.49 g/mol
Exact Mass332.10
IUPAC Name(2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
SMILESCc1cc(C)c(C(=O)[C@H](C)Sc2nnc(C3CC3)s2)cc1C
InChIInChI=1S/C17H20N2OS2/c1-9-7-11(3)14(8-10(9)2)15(20)12(4)21-17-19-18-16(22-17)13-5-6-13/h7-8,12-13H,5-6H2,1-4H3/t12-/m0/s1
InChIKeyLMYYHZPMWUCNEK-LBPRGKRZSA-N
XLogP4.70
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one with MolForge

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Related Compounds

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51141770
2-[(5-cyclopentyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 23006992
(2R)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 9319741
1-(2,5-dimethylphenyl)-2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 84602760
(2R)-2-(1-methyltetrazol-5-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 8021932
(2S)-2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 38968288
2-pyridin-2-ylsulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 75850905
(2S)-2-(1-methylimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 40608607
2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 51259176
1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-one
CID 141432279
2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one
CID 46826469
(2R)-2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7754144

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The IUPAC name of (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one (CID 95968690) is (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one.
What is the SMILES notation for (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The canonical SMILES for (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one is Cc1cc(C)c(C(=O)[C@H](C)Sc2nnc(C3CC3)s2)cc1C.
What is the InChIKey of (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
The InChIKey is LMYYHZPMWUCNEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H20N2OS2/c1-9-7-11(3)14(8-10(9)2)15(20)12(4)21-17-19-18-16(22-17)13-5-6-13/h7-8,12-13H,5-6H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one?
(2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one has a molecular weight of 332.49 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,4,5-trimethylphenyl)propan-1-one is sourced from PubChem (CID 95968690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).