N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide

C11H12F3N3OS — CID 114908481

IUPACN-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC(=S)CCCNC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)7-3-4-8(17-6-7)10(18)16-5-1-2-9(15)19/h3-4,6H,1-2,5H2,(H2,15,19)(H,16,18)
InChIKeyZCPSIILMHWCZBK-UHFFFAOYSA-N
MW291.30 g/mol
LogP1.90
Rot. Bonds5

About N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide

N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 114908481) has the molecular formula C11H12F3N3OS and a molecular weight of 291.30 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID114908481
Molecular FormulaC11H12F3N3OS
Molecular Weight291.30 g/mol
Exact Mass291.07
IUPAC NameN-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESNC(=S)CCCNC(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C11H12F3N3OS/c12-11(13,14)7-3-4-8(17-6-7)10(18)16-5-1-2-9(15)19/h3-4,6H,1-2,5H2,(H2,15,19)(H,16,18)
InChIKeyZCPSIILMHWCZBK-UHFFFAOYSA-N
XLogP1.90
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-(4-aminobutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113368697
N-(6-iodohexyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107848615
N-pent-4-ynyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113245115
N-[3-(2-chloroethoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106306680
N-(4-bromopentyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 106130786
N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 154762971
N-[2-(ethylamino)ethyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 113265555
N-(2-azidoethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909276
N-[3-(2,6-dichloro-4-hydroxyphenoxy)propyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22006727
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908464
N-(2-amino-2-sulfanylideneethyl)-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908476
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908469

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide (CID 114908481) is N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide is NC(=S)CCCNC(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is ZCPSIILMHWCZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3OS/c12-11(13,14)7-3-4-8(17-6-7)10(18)16-5-1-2-9(15)19/h3-4,6H,1-2,5H2,(H2,15,19)(H,16,18).
What are the key properties of N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide?
N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 291.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 114908481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).