2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide

C9H15N3OS — CID 81335845

IUPAC2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide
SMILESCc1cn(CC(=O)NC(C)C)c(=S)[nH]1
InChIInChI=1S/C9H15N3OS/c1-6(2)10-8(13)5-12-4-7(3)11-9(12)14/h4,6H,5H2,1-3H3,(H,10,13)(H,11,14)
InChIKeyJMQLXWHIWUATQR-UHFFFAOYSA-N
MW213.31 g/mol
LogP1.38
Rot. Bonds3

About 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide

2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide (PubChem CID 81335845) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide
PubChem CID81335845
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC Name2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide
SMILESCc1cn(CC(=O)NC(C)C)c(=S)[nH]1
InChIInChI=1S/C9H15N3OS/c1-6(2)10-8(13)5-12-4-7(3)11-9(12)14/h4,6H,5H2,1-3H3,(H,10,13)(H,11,14)
InChIKeyJMQLXWHIWUATQR-UHFFFAOYSA-N
XLogP1.38
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxo-1H-imidazol-3-yl)-N-propan-2-ylacetamide
CID 103125257
5-bromo-1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 79113888
2-[2-(hydroxymethyl)pyrrol-1-yl]-N-propan-2-ylacetamide
CID 66399323
2-(5-methyl-2-sulfanylidene-1H-imidazo[4,5-b]pyridin-3-yl)-N-propan-2-ylacetamide
CID 81138200
2-(2-formylpyrrol-1-yl)-N-propan-2-ylacetamide
CID 66408770
5-methyl-3-(2-phenylpropyl)-1H-imidazole-2-thione
CID 104592057
2-(5,6-dimethylbenzimidazol-1-yl)-N-propan-2-ylacetamide
CID 17028490
2-(3-benzoylindol-1-yl)-N-propan-2-ylacetamide
CID 972360
2-(4-oxo-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-3-yl)-N-propan-2-ylacetamide
CID 103483635
ethyl 1-[2-oxo-2-(propan-2-ylamino)ethyl]pyrazole-4-carboxylate
CID 79970426
2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-propan-2-ylacetamide
CID 17033520
2-[5-(aminomethyl)imidazol-1-yl]-N-propan-2-ylacetamide
CID 66146106

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide (CID 81335845) is 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide is Cc1cn(CC(=O)NC(C)C)c(=S)[nH]1.
What is the InChIKey of 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide?
The InChIKey is JMQLXWHIWUATQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-6(2)10-8(13)5-12-4-7(3)11-9(12)14/h4,6H,5H2,1-3H3,(H,10,13)(H,11,14).
What are the key properties of 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide?
2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide has a molecular weight of 213.31 g/mol, XLogP of 1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-sulfanylidene-1H-imidazol-3-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 81335845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).