1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C16H21N3OS2 — CID 46826351

IUPAC1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCCNc1nnc(SC(C)C(=O)c2ccc(CC)cc2)s1
InChIInChI=1S/C16H21N3OS2/c1-4-10-17-15-18-19-16(22-15)21-11(3)14(20)13-8-6-12(5-2)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyCBRREQFYFGYVQA-UHFFFAOYSA-N
MW335.50 g/mol
LogP4.29
Rot. Bonds8

About 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 46826351) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID46826351
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCCCNc1nnc(SC(C)C(=O)c2ccc(CC)cc2)s1
InChIInChI=1S/C16H21N3OS2/c1-4-10-17-15-18-19-16(22-15)21-11(3)14(20)13-8-6-12(5-2)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18)
InChIKeyCBRREQFYFGYVQA-UHFFFAOYSA-N
XLogP4.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylphenyl)propan-1-one
CID 18101328
(2R)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 2581560
1-(4-ethylphenyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 3895971
(2S)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378718
(2R)-1-(4-ethoxyphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7891354
(2S)-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-phenylpropan-1-one
CID 40799457
N-[2-[4-[2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]ethyl]acetamide
CID 55445246
(2S)-1-(4-bromophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7969447
(2S)-N,N-dimethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9378732
N-[4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 51236859
(2S)-N-phenyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8911091
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-ethylphenyl)propanamide
CID 46626705

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 46826351) is 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CCCNc1nnc(SC(C)C(=O)c2ccc(CC)cc2)s1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is CBRREQFYFGYVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-4-10-17-15-18-19-16(22-15)21-11(3)14(20)13-8-6-12(5-2)7-9-13/h6-9,11H,4-5,10H2,1-3H3,(H,17,18).
What are the key properties of 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 335.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 46826351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).