2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide

C11H14FN3OS — CID 114254833

IUPAC2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cncc(F)c1)C(N)=S
InChIInChI=1S/C11H14FN3OS/c1-6(2)9(10(13)17)11(16)15-8-3-7(12)4-14-5-8/h3-6,9H,1-2H3,(H2,13,17)(H,15,16)
InChIKeyNXNLYVAOCSSMGH-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.72
Rot. Bonds4

About 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide

2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide (PubChem CID 114254833) has the molecular formula C11H14FN3OS and a molecular weight of 255.32 g/mol. Its IUPAC name is 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide
PubChem CID114254833
Molecular FormulaC11H14FN3OS
Molecular Weight255.32 g/mol
Exact Mass255.08
IUPAC Name2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide
SMILESCC(C)C(C(=O)Nc1cncc(F)c1)C(N)=S
InChIInChI=1S/C11H14FN3OS/c1-6(2)9(10(13)17)11(16)15-8-3-7(12)4-14-5-8/h3-6,9H,1-2H3,(H2,13,17)(H,15,16)
InChIKeyNXNLYVAOCSSMGH-UHFFFAOYSA-N
XLogP1.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.72
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-carbamothioyl-3-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564576
N-(5-fluoro-3-pyridinyl)-2,2-dimethylpropanamide
CID 86726332
2-amino-N-(5-fluoro-3-pyridinyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 114254664
2-carbamothioyl-N-(5-iodo-2-methylphenyl)-3-methylbutanamide
CID 114257454
(2S)-2-amino-3-methyl-N-(5-methyl-3-pyridinyl)butanamide;dihydrochloride
CID 119884719
N-(5-fluoro-3-pyridinyl)-4-(methylamino)benzamide
CID 114253893
2-(aminomethyl)-N-(5-fluoro-3-pyridinyl)cyclopentane-1-carboxamide
CID 114254668
3-amino-2-methyl-3-sulfanylidene-N-(3,4,5-trifluorophenyl)propanamide
CID 55119171
3-[(5-fluoro-3-pyridinyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 114254271
N-(3-bromoquinolin-8-yl)-2-carbamothioyl-3-methylbutanamide
CID 116784582
5-fluoro-N-(2-methylpropyl)pyridin-3-amine
CID 130485397
(2R)-2-amino-N-(3,5-difluorophenyl)-3,3-dimethylbutanamide
CID 103928376

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide (CID 114254833) is 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide is CC(C)C(C(=O)Nc1cncc(F)c1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide?
The InChIKey is NXNLYVAOCSSMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3OS/c1-6(2)9(10(13)17)11(16)15-8-3-7(12)4-14-5-8/h3-6,9H,1-2H3,(H2,13,17)(H,15,16).
What are the key properties of 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide?
2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide has a molecular weight of 255.32 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-(5-fluoro-3-pyridinyl)-3-methylbutanamide is sourced from PubChem (CID 114254833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).