2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide

C7H11N3OS — CID 81335759

IUPAC2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
SMILESCc1c[nH]c(=S)n1C(C)C(N)=O
InChIInChI=1S/C7H11N3OS/c1-4-3-9-7(12)10(4)5(2)6(8)11/h3,5H,1-2H3,(H2,8,11)(H,9,12)
InChIKeyINIVSCCBKVIOKW-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.90
Rot. Bonds2

About 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide

2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide (PubChem CID 81335759) has the molecular formula C7H11N3OS and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide.

Molecular Properties

Compound Name2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
PubChem CID81335759
Molecular FormulaC7H11N3OS
Molecular Weight185.25 g/mol
Exact Mass185.06
IUPAC Name2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
SMILESCc1c[nH]c(=S)n1C(C)C(N)=O
InChIInChI=1S/C7H11N3OS/c1-4-3-9-7(12)10(4)5(2)6(8)11/h3,5H,1-2H3,(H2,8,11)(H,9,12)
InChIKeyINIVSCCBKVIOKW-UHFFFAOYSA-N
XLogP0.90
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The IUPAC name of 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide (CID 81335759) is 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide.
What is the SMILES notation for 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The canonical SMILES for 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide is Cc1c[nH]c(=S)n1C(C)C(N)=O.
What is the InChIKey of 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The InChIKey is INIVSCCBKVIOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3OS/c1-4-3-9-7(12)10(4)5(2)6(8)11/h3,5H,1-2H3,(H2,8,11)(H,9,12).
What are the key properties of 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide has a molecular weight of 185.25 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide is sourced from PubChem (CID 81335759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).