2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide

C12H14F3N3OS — CID 82817487

IUPAC2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide
SMILESCCCC(C(=O)Nc1ccc(C(F)(F)F)nc1)C(N)=S
InChIInChI=1S/C12H14F3N3OS/c1-2-3-8(10(16)20)11(19)18-7-4-5-9(17-6-7)12(13,14)15/h4-6,8H,2-3H2,1H3,(H2,16,20)(H,18,19)
InChIKeySJIGCLPSPOZDQC-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.74
Rot. Bonds5

About 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide

2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide (PubChem CID 82817487) has the molecular formula C12H14F3N3OS and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide
PubChem CID82817487
Molecular FormulaC12H14F3N3OS
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC Name2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide
SMILESCCCC(C(=O)Nc1ccc(C(F)(F)F)nc1)C(N)=S
InChIInChI=1S/C12H14F3N3OS/c1-2-3-8(10(16)20)11(19)18-7-4-5-9(17-6-7)12(13,14)15/h4-6,8H,2-3H2,1H3,(H2,16,20)(H,18,19)
InChIKeySJIGCLPSPOZDQC-UHFFFAOYSA-N
XLogP2.74
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.74
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

3-amino-N-[6-(trifluoromethyl)-3-pyridinyl]hexanamide
CID 82817087
2-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 82706557
2-carbamothioyl-N-pyrimidin-5-ylpentanamide
CID 107588767
(2R)-2-amino-4-methylsulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]butanamide
CID 104908933
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
N-pentan-2-yl-6-(trifluoromethyl)pyridin-3-amine
CID 82810705
2-carbamothioyl-N-(4-fluoro-3-methoxyphenyl)pentanamide
CID 114839881
(2S)-2-amino-2-phenyl-N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 104898299
2-acetamido-3-sulfanyl-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 107769779
ethyl 4-oxo-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]butanoate
CID 82706361
2-carbamothioyl-N-(3-methyl-4-pyridinyl)pentanamide
CID 63672053
2-(N'-hydroxycarbamimidoyl)-N-[4-(trifluoromethyl)phenyl]pentanamide
CID 76924719

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide?
The IUPAC name of 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide (CID 82817487) is 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide.
What is the SMILES notation for 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide?
The canonical SMILES for 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide is CCCC(C(=O)Nc1ccc(C(F)(F)F)nc1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide?
The InChIKey is SJIGCLPSPOZDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-2-3-8(10(16)20)11(19)18-7-4-5-9(17-6-7)12(13,14)15/h4-6,8H,2-3H2,1H3,(H2,16,20)(H,18,19).
What are the key properties of 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide?
2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide has a molecular weight of 305.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[6-(trifluoromethyl)-3-pyridinyl]pentanamide is sourced from PubChem (CID 82817487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).