N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide

C19H25N3O3S2 — CID 46678003

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCCN(C(=O)C(C)Sc1nccn1-c1ccccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O3S2/c1-4-21(16-9-12-27(24,25)13-16)18(23)15(3)26-19-20-10-11-22(19)17-8-6-5-7-14(17)2/h5-8,10-11,15-16H,4,9,12-13H2,1-3H3
InChIKeyRTUSSGADKXWMLP-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.70
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide (PubChem CID 46678003) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
PubChem CID46678003
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
SMILESCCN(C(=O)C(C)Sc1nccn1-c1ccccc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H25N3O3S2/c1-4-21(16-9-12-27(24,25)13-16)18(23)15(3)26-19-20-10-11-22(19)17-8-6-5-7-14(17)2/h5-8,10-11,15-16H,4,9,12-13H2,1-3H3
InChIKeyRTUSSGADKXWMLP-UHFFFAOYSA-N
XLogP2.70
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 8939476
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethyl-5-phenylimidazol-2-yl)sulfanylpropanamide
CID 18129139
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[1-(2-methoxyphenyl)-5-phenylimidazol-2-yl]sulfanylpropanamide
CID 41358193
(2S)-N-cyclopropyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 31882004
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8739963
(2R)-2-[[4-(2-chlorophenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 27961435
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 26011811
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 45356111
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 17405774
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 46518661
2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 24580295
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 9378229

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide (CID 46678003) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide is CCN(C(=O)C(C)Sc1nccn1-c1ccccc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide?
The InChIKey is RTUSSGADKXWMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-4-21(16-9-12-27(24,25)13-16)18(23)15(3)26-19-20-10-11-22(19)17-8-6-5-7-14(17)2/h5-8,10-11,15-16H,4,9,12-13H2,1-3H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide has a molecular weight of 407.56 g/mol, XLogP of 2.70, 6 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-ethyl-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanamide is sourced from PubChem (CID 46678003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).