2-(3-formylphenyl)ethanethioamide

C9H9NOS — CID 88975492

IUPAC2-(3-formylphenyl)ethanethioamide
SMILESNC(=S)Cc1cccc(C=O)c1
InChIInChI=1S/C9H9NOS/c10-9(12)5-7-2-1-3-8(4-7)6-11/h1-4,6H,5H2,(H2,10,12)
InChIKeyPGJYDPCEAWYNDN-UHFFFAOYSA-N
MW179.24 g/mol
LogP1.33
Rot. Bonds3

About 2-(3-formylphenyl)ethanethioamide

2-(3-formylphenyl)ethanethioamide (PubChem CID 88975492) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 2-(3-formylphenyl)ethanethioamide.

Molecular Properties

Compound Name2-(3-formylphenyl)ethanethioamide
PubChem CID88975492
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name2-(3-formylphenyl)ethanethioamide
SMILESNC(=S)Cc1cccc(C=O)c1
InChIInChI=1S/C9H9NOS/c10-9(12)5-7-2-1-3-8(4-7)6-11/h1-4,6H,5H2,(H2,10,12)
InChIKeyPGJYDPCEAWYNDN-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoprop-2-enyl)benzaldehyde
CID 13243283
3-(2-oxoethyl)benzaldehyde
CID 54321672
3-(ethylaminomethyl)benzaldehyde
CID 90105279
3-[[3-[[3-[[3-[(3-formylphenyl)methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]methoxymethyl]benzaldehyde
CID 11028483
2-(3-formylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 90104695
2-(3-formylphenyl)-N-(2-hydroxypropyl)acetamide
CID 90104523
3-[2-[2,2-diaminoethenyl(methyl)amino]ethyl]benzaldehyde
CID 142617351
2-amino-4-(3-formylphenyl)butanoic acid
CID 118608231
(3-formylphenyl)methyl propanoate
CID 121217637
3-(2-amino-2-sulfanylideneethyl)-N,N-dimethylbenzamide
CID 82179287
3-prop-2-ynylbenzaldehyde
CID 55262963
3-(methylaminomethyl)benzaldehyde
CID 20724862

Frequently Asked Questions

What is the IUPAC name of 2-(3-formylphenyl)ethanethioamide?
The IUPAC name of 2-(3-formylphenyl)ethanethioamide (CID 88975492) is 2-(3-formylphenyl)ethanethioamide.
What is the SMILES notation for 2-(3-formylphenyl)ethanethioamide?
The canonical SMILES for 2-(3-formylphenyl)ethanethioamide is NC(=S)Cc1cccc(C=O)c1.
What is the InChIKey of 2-(3-formylphenyl)ethanethioamide?
The InChIKey is PGJYDPCEAWYNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c10-9(12)5-7-2-1-3-8(4-7)6-11/h1-4,6H,5H2,(H2,10,12).
What are the key properties of 2-(3-formylphenyl)ethanethioamide?
2-(3-formylphenyl)ethanethioamide has a molecular weight of 179.24 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-formylphenyl)ethanethioamide is sourced from PubChem (CID 88975492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).