2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

C18H24N2O3S2 — CID 8964903

IUPAC2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSCc1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O3S2/c1-14(2)10-20(17-6-7-25(22,23)13-17)18(21)12-24-11-16-5-3-4-15(8-16)9-19/h3-5,8,14,17H,6-7,10-13H2,1-2H3/t17-/m1/s1
InChIKeyNRFFTMJLYPUFIP-QGZVFWFLSA-N
MW380.54 g/mol
LogP2.46
Rot. Bonds7

About 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide

2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (PubChem CID 8964903) has the molecular formula C18H24N2O3S2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
PubChem CID8964903
Molecular FormulaC18H24N2O3S2
Molecular Weight380.54 g/mol
Exact Mass380.12
IUPAC Name2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CN(C(=O)CSCc1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H24N2O3S2/c1-14(2)10-20(17-6-7-25(22,23)13-17)18(21)12-24-11-16-5-3-4-15(8-16)9-19/h3-5,8,14,17H,6-7,10-13H2,1-2H3/t17-/m1/s1
InChIKeyNRFFTMJLYPUFIP-QGZVFWFLSA-N
XLogP2.46
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide with MolForge

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Related Compounds

2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 94725143
2-(4-cyano-2-methoxyphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7533418
2-[(3-cyanophenyl)methylsulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 8929088
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-(2-oxo-1-pyridinyl)acetamide
CID 9317338
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
N-[(3S)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 7558374
2-benzylsulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7377168
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)benzamide
CID 18573583
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 55352317
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 41081842
3-(3-methylbutylsulfanylmethyl)benzonitrile
CID 82178223

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide (CID 8964903) is 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is CC(C)CN(C(=O)CSCc1cccc(C#N)c1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
The InChIKey is NRFFTMJLYPUFIP-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H24N2O3S2/c1-14(2)10-20(17-6-7-25(22,23)13-17)18(21)12-24-11-16-5-3-4-15(8-16)9-19/h3-5,8,14,17H,6-7,10-13H2,1-2H3/t17-/m1/s1.
What are the key properties of 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide?
2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide has a molecular weight of 380.54 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 8964903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).