2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide

C14H12ClN3O2S — CID 103094365

IUPAC2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide
SMILESNC(=S)c1ccc(OCC(=O)Nc2ncccc2Cl)cc1
InChIInChI=1S/C14H12ClN3O2S/c15-11-2-1-7-17-14(11)18-12(19)8-20-10-5-3-9(4-6-10)13(16)21/h1-7H,8H2,(H2,16,21)(H,17,18,19)
InChIKeyYJHAIKPNWDLKDX-UHFFFAOYSA-N
MW321.79 g/mol
LogP2.39
Rot. Bonds5

About 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide

2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide (PubChem CID 103094365) has the molecular formula C14H12ClN3O2S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide
PubChem CID103094365
Molecular FormulaC14H12ClN3O2S
Molecular Weight321.79 g/mol
Exact Mass321.03
IUPAC Name2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide
SMILESNC(=S)c1ccc(OCC(=O)Nc2ncccc2Cl)cc1
InChIInChI=1S/C14H12ClN3O2S/c15-11-2-1-7-17-14(11)18-12(19)8-20-10-5-3-9(4-6-10)13(16)21/h1-7H,8H2,(H2,16,21)(H,17,18,19)
InChIKeyYJHAIKPNWDLKDX-UHFFFAOYSA-N
XLogP2.39
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-carbamothioylphenoxy)-N-(2-chlorophenyl)acetamide
CID 28547111
2-(2-chlorophenoxy)-N-(3-hydroxy-2-pyridinyl)acetamide
CID 18109429
N-(4-carbamothioylphenyl)-2-(4-formylphenoxy)acetamide
CID 39159240
2-(4-carbamothioylphenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 29283325
2-(4-chloro-3-methylphenoxy)-N-(3-hydroxy-2-pyridinyl)acetamide
CID 18109443
N-(3-chloro-2-pyridinyl)-2-phenylacetamide
CID 903998
N-(3-chloro-2-pyridinyl)-3-methoxypropanamide
CID 75448204
2-(4-aminophenoxy)-N-(2-chloro-3-pyridinyl)acetamide
CID 54915873
2-(4-iodophenoxy)-N-(3-methyl-2-pyridinyl)acetamide
CID 47110693
methyl 2-[[2-(4-carbamothioylphenoxy)acetyl]amino]acetate
CID 24690991
2-(4-carbamothioylphenoxy)-N-(1-methylcyclopentyl)acetamide
CID 64688246
2-[[2-(4-carbamothioylphenoxy)acetyl]amino]-N-ethylacetamide
CID 43567092

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide?
The IUPAC name of 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide (CID 103094365) is 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide.
What is the SMILES notation for 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide?
The canonical SMILES for 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide is NC(=S)c1ccc(OCC(=O)Nc2ncccc2Cl)cc1.
What is the InChIKey of 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide?
The InChIKey is YJHAIKPNWDLKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S/c15-11-2-1-7-17-14(11)18-12(19)8-20-10-5-3-9(4-6-10)13(16)21/h1-7H,8H2,(H2,16,21)(H,17,18,19).
What are the key properties of 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide?
2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide has a molecular weight of 321.79 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioylphenoxy)-N-(3-chloro-2-pyridinyl)acetamide is sourced from PubChem (CID 103094365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).