2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

C11H17N3O3S2 — CID 63930411

IUPAC2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ncc[nH]1)C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O3S2/c1-14(6-10-12-3-4-13-10)11(15)7-18-9-2-5-19(16,17)8-9/h3-4,9H,2,5-8H2,1H3,(H,12,13)
InChIKeyJTXNHMCMTQNFJC-UHFFFAOYSA-N
MW303.41 g/mol
LogP0.29
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide (PubChem CID 63930411) has the molecular formula C11H17N3O3S2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
PubChem CID63930411
Molecular FormulaC11H17N3O3S2
Molecular Weight303.41 g/mol
Exact Mass303.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ncc[nH]1)C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C11H17N3O3S2/c1-14(6-10-12-3-4-13-10)11(15)7-18-9-2-5-19(16,17)8-9/h3-4,9H,2,5-8H2,1H3,(H,12,13)
InChIKeyJTXNHMCMTQNFJC-UHFFFAOYSA-N
XLogP0.29
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115649699
2-cyclopropyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63940618
methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate
CID 60714276
4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide
CID 8967890
N-(1H-imidazol-2-ylmethyl)-N-methyl-2-piperidin-4-ylacetamide
CID 64518653
2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426984
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426983
2-chloro-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 64511880
N-(2,6-dimethylphenyl)-2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]acetamide
CID 9426123
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
CID 55977873
N-(4-tert-butylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-methylacetamide
CID 52530451
N-(1H-imidazol-2-ylmethyl)-N-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 79209079

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide (CID 63930411) is 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide is CN(Cc1ncc[nH]1)C(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide?
The InChIKey is JTXNHMCMTQNFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3S2/c1-14(6-10-12-3-4-13-10)11(15)7-18-9-2-5-19(16,17)8-9/h3-4,9H,2,5-8H2,1H3,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide?
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide has a molecular weight of 303.41 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 63930411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).