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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Related Compounds

N,2,2-trimethyl-3-(4-phenyl-2-sulfanylidene-1H-imidazol-3-yl)propanamide
CID 106276756
4-phenyl-3-[2-(1,3-thiazol-4-yl)ethyl]-1H-imidazole-2-thione
CID 55259317
3-[(1-methylcyclobutyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 114109212
3-[(5-methylthiophen-2-yl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 55029844
3-(2-ethoxy-2-methylpropyl)-4-phenyl-1H-imidazole-2-thione
CID 114943648
3-[(3-bromophenyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 63550445
4-phenyl-3-(thiolan-2-ylmethyl)-1H-imidazole-2-thione
CID 80586288
3-[(6-methyl-2-pyridinyl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 62309107
3-(2-bicyclo[2.2.1]heptanylmethyl)-4-phenyl-1H-imidazole-2-thione
CID 63683423
3-(4-methyl-3-phenylpyrazol-1-yl)propanamide
CID 154215861
3-(3-phenylpyrazol-1-yl)propanamide
CID 19835817
3-[(3-methoxyoxolan-3-yl)methyl]-4-phenyl-1H-imidazole-2-thione
CID 104764391

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).