N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide

C15H21NO3S2 — CID 60561640

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
SMILESCc1ccccc1SC(C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S2/c1-11-6-4-5-7-14(11)20-12(2)15(17)16(3)13-8-9-21(18,19)10-13/h4-7,12-13H,8-10H2,1-3H3
InChIKeyJQNVMPLMUIDJCK-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.12
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide (PubChem CID 60561640) has the molecular formula C15H21NO3S2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
PubChem CID60561640
Molecular FormulaC15H21NO3S2
Molecular Weight327.47 g/mol
Exact Mass327.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
SMILESCc1ccccc1SC(C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H21NO3S2/c1-11-6-4-5-7-14(11)20-12(2)15(17)16(3)13-8-9-21(18,19)10-13/h4-7,12-13H,8-10H2,1-3H3
InChIKeyJQNVMPLMUIDJCK-UHFFFAOYSA-N
XLogP2.12
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-fluorophenyl)sulfanyl-N-methylpropanamide
CID 8740701
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
CID 41252887
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 46625995
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenyl-2-phenylsulfanylacetamide
CID 51274597
(2R)-2-[1-(2,3-dimethylphenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 27980538
(2R)-2-[[5-(2,3-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41458949
N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 51238302
(2R)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 8539109
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylpropanamide
CID 8889335
(2S)-2-(2,4-dimethyl-5-phenylimidazo[1,5-b]pyridazin-7-yl)sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 40966413
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide (CID 60561640) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide is Cc1ccccc1SC(C)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide?
The InChIKey is JQNVMPLMUIDJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S2/c1-11-6-4-5-7-14(11)20-12(2)15(17)16(3)13-8-9-21(18,19)10-13/h4-7,12-13H,8-10H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide has a molecular weight of 327.47 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide is sourced from PubChem (CID 60561640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).