2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

C16H21N3OS2 — CID 30723998

IUPAC2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(CSCC(=O)Nc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C16H21N3OS2/c1-11(2)7-15-18-19-16(22-15)17-14(20)10-21-9-13-6-4-5-12(3)8-13/h4-6,8,11H,7,9-10H2,1-3H3,(H,17,19,20)
InChIKeyBPMMGVYSLFIBRY-UHFFFAOYSA-N
MW335.50 g/mol
LogP3.92
Rot. Bonds7

About 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide

2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 30723998) has the molecular formula C16H21N3OS2 and a molecular weight of 335.50 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID30723998
Molecular FormulaC16H21N3OS2
Molecular Weight335.50 g/mol
Exact Mass335.11
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCc1cccc(CSCC(=O)Nc2nnc(CC(C)C)s2)c1
InChIInChI=1S/C16H21N3OS2/c1-11(2)7-15-18-19-16(22-15)17-14(20)10-21-9-13-6-4-5-12(3)8-13/h4-6,8,11H,7,9-10H2,1-3H3,(H,17,19,20)
InChIKeyBPMMGVYSLFIBRY-UHFFFAOYSA-N
XLogP3.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18081156
2-benzylsulfanyl-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 4119585
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(thiophen-2-ylmethylsulfanyl)acetamide
CID 4190979
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 24818075
4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
CID 71914400
N-(3-methylphenyl)-2-[2-oxo-2-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfanylacetamide
CID 78792369
N-[4-(3-methylphenyl)butan-2-yl]-5-(2-methylpropyl)-1,3,4-thiadiazol-2-amine
CID 106260764
N-(3-methylbutan-2-yl)-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 78786783
N-(2-bromo-4-methylphenyl)-N'-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]butanediamide
CID 4646070
1-(2-fluorophenyl)-3-[5-[(3-methylphenyl)methylsulfanylmethyl]-1,3,4-thiadiazol-2-yl]urea
CID 1414741
2-(4-bromophenyl)sulfanyl-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 26068314
2-(methylamino)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 91654516

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 30723998) is 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is Cc1cccc(CSCC(=O)Nc2nnc(CC(C)C)s2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BPMMGVYSLFIBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS2/c1-11(2)7-15-18-19-16(22-15)17-14(20)10-21-9-13-6-4-5-12(3)8-13/h4-6,8,11H,7,9-10H2,1-3H3,(H,17,19,20).
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 335.50 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 30723998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).