N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide

C18H23N3O3S2 — CID 46625995

IUPACN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
SMILESCC(Sc1ncc(-c2ccccc2)n1C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O3S2/c1-13(17(22)20(2)15-9-10-26(23,24)12-15)25-18-19-11-16(21(18)3)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3
InChIKeyMFCPGZVWFKYDKR-UHFFFAOYSA-N
MW393.53 g/mol
LogP2.21
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide

N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide (PubChem CID 46625995) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
PubChem CID46625995
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
SMILESCC(Sc1ncc(-c2ccccc2)n1C)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H23N3O3S2/c1-13(17(22)20(2)15-9-10-26(23,24)12-15)25-18-19-11-16(21(18)3)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3
InChIKeyMFCPGZVWFKYDKR-UHFFFAOYSA-N
XLogP2.21
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[1-(3-chlorophenyl)-5-phenylimidazol-2-yl]sulfanyl-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 25406685
(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-(4-bromophenyl)-1-ethylimidazol-2-yl]sulfanyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41357183
(2R)-N,N-dimethyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 40670366
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-methylpropanamide
CID 41252887
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 37292231
(2S)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-N-phenylpropanamide
CID 40518760
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)propanamide
CID 46620309
(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
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(2-methylphenyl)sulfanylpropanamide
CID 60561640
(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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide (CID 46625995) is N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide is CC(Sc1ncc(-c2ccccc2)n1C)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is MFCPGZVWFKYDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-13(17(22)20(2)15-9-10-26(23,24)12-15)25-18-19-11-16(21(18)3)14-7-5-4-6-8-14/h4-8,11,13,15H,9-10,12H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 393.53 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(1-methyl-5-phenylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 46625995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).