N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide

C12H14F3N3OS — CID 114908469

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCC(C)(NC(=O)c1ccc(C(F)(F)F)cn1)C(N)=S
InChIInChI=1S/C12H14F3N3OS/c1-3-11(2,10(16)20)18-9(19)8-5-4-7(6-17-8)12(13,14)15/h4-6H,3H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyGMHZADGXCRKXIA-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.29
Rot. Bonds4

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 114908469) has the molecular formula C12H14F3N3OS and a molecular weight of 305.32 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID114908469
Molecular FormulaC12H14F3N3OS
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCC(C)(NC(=O)c1ccc(C(F)(F)F)cn1)C(N)=S
InChIInChI=1S/C12H14F3N3OS/c1-3-11(2,10(16)20)18-9(19)8-5-4-7(6-17-8)12(13,14)15/h4-6H,3H2,1-2H3,(H2,16,20)(H,18,19)
InChIKeyGMHZADGXCRKXIA-UHFFFAOYSA-N
XLogP2.29
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.29
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

N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908464
2-[(5-tert-butylpyridine-2-carbonyl)amino]-2-methylbutanoic acid
CID 122107400
N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
CID 104638560
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908481
2-phenyl-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid
CID 167810033
N-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113249806
5-carbamothioyl-N-(3-methylpentan-3-yl)pyridine-2-carboxamide
CID 106329081
N-[2-ethyl-2-(hydroxymethyl)butyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 103843189
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-ethoxybenzamide
CID 61118814
ethyl 2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoate
CID 115593424
N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908477

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 114908469) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide is CCC(C)(NC(=O)c1ccc(C(F)(F)F)cn1)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is GMHZADGXCRKXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-3-11(2,10(16)20)18-9(19)8-5-4-7(6-17-8)12(13,14)15/h4-6H,3H2,1-2H3,(H2,16,20)(H,18,19).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 305.32 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 114908469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).