3-phenyl-2-sulfanylidenepropanamide

C9H9NOS — CID 22372575

IUPAC3-phenyl-2-sulfanylidenepropanamide
SMILESNC(=O)C(=S)Cc1ccccc1
InChIInChI=1S/C9H9NOS/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyADJJSGQGVPMFBZ-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.08
Rot. Bonds3

About 3-phenyl-2-sulfanylidenepropanamide

3-phenyl-2-sulfanylidenepropanamide (PubChem CID 22372575) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-phenyl-2-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-phenyl-2-sulfanylidenepropanamide
PubChem CID22372575
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-phenyl-2-sulfanylidenepropanamide
SMILESNC(=O)C(=S)Cc1ccccc1
InChIInChI=1S/C9H9NOS/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11)
InChIKeyADJJSGQGVPMFBZ-UHFFFAOYSA-N
XLogP1.08
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
2-benzyl-3,3-dihydroxyprop-2-enamide
CID 174845714
acetic acid;2-oxo-3-phenylpropanamide
CID 143555968
2,3-dimethyl-4-phenylbut-2-enamide
CID 151107592
3-phenyl-2-sulfinylpropanamide
CID 174507672
1,3-diphenyl(213C)propan-2-one
CID 100945080
1,4-diphenylbut-2-ene-2,3-diamine
CID 67744417
2-phenylacetic acid;dihydrate
CID 168967514
2-phenylacetic acid;silver
CID 50912513
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112
(E)-3-amino-2-benzyl-1-phenylbut-2-en-1-one
CID 102583104

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-2-sulfanylidenepropanamide?
The IUPAC name of 3-phenyl-2-sulfanylidenepropanamide (CID 22372575) is 3-phenyl-2-sulfanylidenepropanamide.
What is the SMILES notation for 3-phenyl-2-sulfanylidenepropanamide?
The canonical SMILES for 3-phenyl-2-sulfanylidenepropanamide is NC(=O)C(=S)Cc1ccccc1.
What is the InChIKey of 3-phenyl-2-sulfanylidenepropanamide?
The InChIKey is ADJJSGQGVPMFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c10-9(11)8(12)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11).
What are the key properties of 3-phenyl-2-sulfanylidenepropanamide?
3-phenyl-2-sulfanylidenepropanamide has a molecular weight of 179.24 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-2-sulfanylidenepropanamide is sourced from PubChem (CID 22372575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).