N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide

C14H12BrN3OS — CID 1346272

IUPACN-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C14H12BrN3OS/c15-11-6-7-12(16-9-11)17-14(20)18-13(19)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,17,18,19,20)
InChIKeyKENIOAMTORNRAP-UHFFFAOYSA-N
MW350.24 g/mol
LogP2.90
Rot. Bonds3

About N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide

N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide (PubChem CID 1346272) has the molecular formula C14H12BrN3OS and a molecular weight of 350.24 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide
PubChem CID1346272
Molecular FormulaC14H12BrN3OS
Molecular Weight350.24 g/mol
Exact Mass348.99
IUPAC NameN-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)NC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C14H12BrN3OS/c15-11-6-7-12(16-9-11)17-14(20)18-13(19)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,17,18,19,20)
InChIKeyKENIOAMTORNRAP-UHFFFAOYSA-N
XLogP2.90
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 52.90
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

1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
CID 2429552
2-(4-bromophenyl)-N-(5-bromo-2-pyridinyl)acetamide
CID 29260244
N-(5-bromo-2-pyridinyl)-2-phenoxyacetamide
CID 780284
N-[5-(4-bromoanilino)-2-pyridinyl]-2-phenylacetamide
CID 113033886
1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
CID 3002941
N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide
CID 1315454
N-(5-bromo-2-pyridinyl)-2-[(2-phenylacetyl)amino]-1,3-thiazole-4-carboxamide
CID 84550840
1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872
N-(5-bromo-2-pyridinyl)-3-phenoxypropanamide
CID 29260428
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-2-phenylacetamide
CID 4505092
2-[benzyl(propyl)amino]-N-(5-bromo-2-pyridinyl)acetamide
CID 46665804
N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345680

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide (CID 1346272) is N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide is O=C(Cc1ccccc1)NC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide?
The InChIKey is KENIOAMTORNRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3OS/c15-11-6-7-12(16-9-11)17-14(20)18-13(19)8-10-4-2-1-3-5-10/h1-7,9H,8H2,(H2,16,17,18,19,20).
What are the key properties of N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide?
N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide has a molecular weight of 350.24 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 1346272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).