N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide

C12H17N3O2S — CID 107017729

IUPACN-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
SMILESCCCCNC(=O)Cn1cccc(C(N)=S)c1=O
InChIInChI=1S/C12H17N3O2S/c1-2-3-6-14-10(16)8-15-7-4-5-9(11(13)18)12(15)17/h4-5,7H,2-3,6,8H2,1H3,(H2,13,18)(H,14,16)
InChIKeyPJFFNYJSJBYZBK-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.40
Rot. Bonds6

About N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide

N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide (PubChem CID 107017729) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide.

Molecular Properties

Compound NameN-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
PubChem CID107017729
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC NameN-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
SMILESCCCCNC(=O)Cn1cccc(C(N)=S)c1=O
InChIInChI=1S/C12H17N3O2S/c1-2-3-6-14-10(16)8-15-7-4-5-9(11(13)18)12(15)17/h4-5,7H,2-3,6,8H2,1H3,(H2,13,18)(H,14,16)
InChIKeyPJFFNYJSJBYZBK-UHFFFAOYSA-N
XLogP0.40
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-decyl-2-oxopyridine-3-carbothioamide
CID 107017794
2-[2-(1-aminoethyl)pyrrol-1-yl]-N-butylacetamide
CID 79102321
N-butyl-2-(2-oxo-3-phenylmethoxy-1-pyridinyl)acetamide
CID 18941618
2-(3-hydroxy-2-oxo-1-pyridinyl)-N-[6-[[2-(3-hydroxy-2-oxo-1-pyridinyl)acetyl]amino]hexyl]acetamide
CID 13423279
N-butyl-2-[[2-(1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15998064
2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide
CID 114653909
N-butyl-2-[2-[1-(propylamino)ethyl]pyrrol-1-yl]acetamide
CID 79102774
2-(3-amino-2-oxo-1-pyridinyl)-N-ethylacetamide
CID 62101961
2-[[2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]acetyl]amino]benzamide
CID 18284875
N-butyl-2-(4-oxo-1-pyridinyl)acetamide
CID 116622191
N-ethyl-2-(3-hydroxy-2-oxo-1-pyridinyl)acetamide
CID 13336730
2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
CID 107919366

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide?
The IUPAC name of N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide (CID 107017729) is N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide.
What is the SMILES notation for N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide?
The canonical SMILES for N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide is CCCCNC(=O)Cn1cccc(C(N)=S)c1=O.
What is the InChIKey of N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide?
The InChIKey is PJFFNYJSJBYZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-2-3-6-14-10(16)8-15-7-4-5-9(11(13)18)12(15)17/h4-5,7H,2-3,6,8H2,1H3,(H2,13,18)(H,14,16).
What are the key properties of N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide?
N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide has a molecular weight of 267.35 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide is sourced from PubChem (CID 107017729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).