N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide

C12H14F3N3OS — CID 114908478

IUPACN-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCCN(CC(N)=S)C(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3N3OS/c1-2-5-18(7-10(16)20)11(19)9-4-3-8(6-17-9)12(13,14)15/h3-4,6H,2,5,7H2,1H3,(H2,16,20)
InChIKeyMQHCJSYNCAUALV-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.24
Rot. Bonds5

About N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide

N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 114908478) has the molecular formula C12H14F3N3OS and a molecular weight of 305.32 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID114908478
Molecular FormulaC12H14F3N3OS
Molecular Weight305.32 g/mol
Exact Mass305.08
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESCCCN(CC(N)=S)C(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3N3OS/c1-2-5-18(7-10(16)20)11(19)9-4-3-8(6-17-9)12(13,14)15/h3-4,6H,2,5,7H2,1H3,(H2,16,20)
InChIKeyMQHCJSYNCAUALV-UHFFFAOYSA-N
XLogP2.24
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-N-ethyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908477
N-(2-amino-2-sulfanylideneethyl)-N-methyl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908476
N-(2-amino-2-sulfanylideneethyl)-1-methyl-N-propylpyrazole-3-carboxamide
CID 103117952
N-(2-bromoethyl)-N-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107492556
methyl 2-[(5-carbamothioylpyridine-2-carbonyl)-propylamino]acetate
CID 63749201
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 107483074
N-(2-chloroethyl)-N-(2-methoxyethyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114909425
5-(aminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)pyridine-2-carboxamide
CID 63723207
N-(4-amino-4-sulfanylidenebutyl)-5-(trifluoromethyl)pyridine-2-carboxamide
CID 114908481
N-propyl-N-pyrrolidin-3-yl-5-(trifluoromethyl)pyridine-2-carboxamide
CID 115737122
2-[propan-2-yl-[5-(trifluoromethyl)pyridine-2-carbonyl]amino]acetic acid
CID 115596384
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-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide (CID 114908478) is N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide is CCCN(CC(N)=S)C(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is MQHCJSYNCAUALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3OS/c1-2-5-18(7-10(16)20)11(19)9-4-3-8(6-17-9)12(13,14)15/h3-4,6H,2,5,7H2,1H3,(H2,16,20).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide?
N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 305.32 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-N-propyl-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 114908478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).