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

C11H12F3N3OS — CID 114908464

IUPACN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(NC(=O)c1ccc(C(F)(F)F)cn1)C(N)=S
InChIInChI=1S/C11H12F3N3OS/c1-10(2,9(15)19)17-8(18)7-4-3-6(5-16-7)11(12,13)14/h3-5H,1-2H3,(H2,15,19)(H,17,18)
InChIKeyQKSRQYUCXYCHEV-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.89
Rot. Bonds3

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

N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 114908464) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID114908464
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCC(C)(NC(=O)c1ccc(C(F)(F)F)cn1)C(N)=S
InChIInChI=1S/C11H12F3N3OS/c1-10(2,9(15)19)17-8(18)7-4-3-6(5-16-7)11(12,13)14/h3-5H,1-2H3,(H2,15,19)(H,17,18)
InChIKeyQKSRQYUCXYCHEV-UHFFFAOYSA-N
XLogP1.89
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.89
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-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908469
2-phenyl-2-[[5-(trifluoromethyl)pyridine-2-carbonyl]amino]propanoic acid
CID 167810033
N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908481
N-(2-methoxyethoxy)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113249806
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 146087492
N-(2-amino-2-sulfanylideneethyl)-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908476
5-amino-N-[5-(trifluoromethyl)-2-pyridinyl]pyridine-2-carboxamide
CID 24896989
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-(4-hydroxy-3-methylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115751923
N-[(4Z)-4-amino-4-hydroxyiminobutan-2-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909242
N-(3-amino-4-methylphenyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908271

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 114908464) is N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide is CC(C)(NC(=O)c1ccc(C(F)(F)F)cn1)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is QKSRQYUCXYCHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c1-10(2,9(15)19)17-8(18)7-4-3-6(5-16-7)11(12,13)14/h3-5H,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide?
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 291.30 g/mol, XLogP of 1.89, 3 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-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 114908464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).