N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide

C8H13N3OS — CID 61480396

IUPACN-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide
SMILESCCNC(=O)C(C)n1cc[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-3-9-7(12)6(2)11-5-4-10-8(11)13/h4-6H,3H2,1-2H3,(H,9,12)(H,10,13)
InChIKeyFMMXCHHESHJQEZ-UHFFFAOYSA-N
MW199.28 g/mol
LogP1.24
Rot. Bonds3

About N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide

N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide (PubChem CID 61480396) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide.

Molecular Properties

Compound NameN-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide
PubChem CID61480396
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC NameN-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide
SMILESCCNC(=O)C(C)n1cc[nH]c1=S
InChIInChI=1S/C8H13N3OS/c1-3-9-7(12)6(2)11-5-4-10-8(11)13/h4-6H,3H2,1-2H3,(H,9,12)(H,10,13)
InChIKeyFMMXCHHESHJQEZ-UHFFFAOYSA-N
XLogP1.24
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 51.24
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 N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The IUPAC name of N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide (CID 61480396) is N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide.
What is the SMILES notation for N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The canonical SMILES for N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide is CCNC(=O)C(C)n1cc[nH]c1=S.
What is the InChIKey of N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The InChIKey is FMMXCHHESHJQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-3-9-7(12)6(2)11-5-4-10-8(11)13/h4-6H,3H2,1-2H3,(H,9,12)(H,10,13).
What are the key properties of N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide?
N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide has a molecular weight of 199.28 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(2-sulfanylidene-1H-imidazol-3-yl)propanamide is sourced from PubChem (CID 61480396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).