2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide

C16H17N3OS — CID 63590706

IUPAC2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide
SMILESCC(NC(=O)Cc1ccc(C(N)=S)cc1)c1ccncc1
InChIInChI=1S/C16H17N3OS/c1-11(13-6-8-18-9-7-13)19-15(20)10-12-2-4-14(5-3-12)16(17)21/h2-9,11H,10H2,1H3,(H2,17,21)(H,19,20)
InChIKeyLPTBZBGMEFFXMO-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.14
Rot. Bonds5

About 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide

2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide (PubChem CID 63590706) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide
PubChem CID63590706
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide
SMILESCC(NC(=O)Cc1ccc(C(N)=S)cc1)c1ccncc1
InChIInChI=1S/C16H17N3OS/c1-11(13-6-8-18-9-7-13)19-15(20)10-12-2-4-14(5-3-12)16(17)21/h2-9,11H,10H2,1H3,(H2,17,21)(H,19,20)
InChIKeyLPTBZBGMEFFXMO-UHFFFAOYSA-N
XLogP2.14
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.14
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

2-(4-carbamothioylphenyl)-N-(1-phenylethyl)acetamide
CID 63589427
2-[4-(aminomethyl)phenyl]-N-(1-pyridin-4-ylethyl)acetamide
CID 63590307
2-(4-methylphenyl)-N-(1-pyridin-4-ylethyl)acetamide
CID 17168099
N-(1-pyridin-4-ylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272046
2-(4-acetamidophenyl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide
CID 39964120
2-(4-carbamothioylphenyl)-N-pyridin-4-ylacetamide
CID 63589271
2-(3,4-dimethylphenyl)-N-[(1R)-1-pyridin-4-ylethyl]acetamide
CID 51410979
2-(4-carbamothioylphenyl)-N-(1-imidazol-1-ylpropan-2-yl)acetamide
CID 63591412
2-(4-carbamothioylphenyl)-N-(3-methylpentan-2-yl)acetamide
CID 63590173
2-(4-carbamothioylphenyl)-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 64643986
2-(4-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4878219
2-(methylamino)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 81409723

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide (CID 63590706) is 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide is CC(NC(=O)Cc1ccc(C(N)=S)cc1)c1ccncc1.
What is the InChIKey of 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide?
The InChIKey is LPTBZBGMEFFXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-11(13-6-8-18-9-7-13)19-15(20)10-12-2-4-14(5-3-12)16(17)21/h2-9,11H,10H2,1H3,(H2,17,21)(H,19,20).
What are the key properties of 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide?
2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide has a molecular weight of 299.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenyl)-N-(1-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 63590706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).