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

C12H13N3OS — CID 43553869

IUPAC3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
SMILESNC(=O)CCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C12H13N3OS/c13-11(16)6-7-15-10(8-14-12(15)17)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,16)(H,14,17)
InChIKeyMSQYUEYFEAYIMY-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.09
Rot. Bonds4

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

3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide (PubChem CID 43553869) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide.

Molecular Properties

Compound Name3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
PubChem CID43553869
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
SMILESNC(=O)CCn1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C12H13N3OS/c13-11(16)6-7-15-10(8-14-12(15)17)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,16)(H,14,17)
InChIKeyMSQYUEYFEAYIMY-UHFFFAOYSA-N
XLogP2.09
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.09
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 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The IUPAC name of 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide (CID 43553869) is 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide.
What is the SMILES notation for 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The canonical SMILES for 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide is NC(=O)CCn1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
The InChIKey is MSQYUEYFEAYIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c13-11(16)6-7-15-10(8-14-12(15)17)9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,13,16)(H,14,17).
What are the key properties of 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide?
3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide has a molecular weight of 247.32 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide is sourced from PubChem (CID 43553869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).