N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide

C12H10F3N3OS2 — CID 71983783

IUPACN-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C12H10F3N3OS2/c1-18(11(19)7-3-2-4-16-10(7)20)5-9-17-8(6-21-9)12(13,14)15/h2-4,6H,5H2,1H3,(H,16,20)
InChIKeyQYMLVYNFCBQOSV-UHFFFAOYSA-N
MW333.36 g/mol
LogP3.49
Rot. Bonds3

About N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide

N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide (PubChem CID 71983783) has the molecular formula C12H10F3N3OS2 and a molecular weight of 333.36 g/mol. Its IUPAC name is N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide
PubChem CID71983783
Molecular FormulaC12H10F3N3OS2
Molecular Weight333.36 g/mol
Exact Mass333.02
IUPAC NameN-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide
SMILESCN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccc[nH]c1=S
InChIInChI=1S/C12H10F3N3OS2/c1-18(11(19)7-3-2-4-16-10(7)20)5-9-17-8(6-21-9)12(13,14)15/h2-4,6H,5H2,1H3,(H,16,20)
InChIKeyQYMLVYNFCBQOSV-UHFFFAOYSA-N
XLogP3.49
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide?
The IUPAC name of N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide (CID 71983783) is N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide is CN(Cc1nc(C(F)(F)F)cs1)C(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide?
The InChIKey is QYMLVYNFCBQOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3OS2/c1-18(11(19)7-3-2-4-16-10(7)20)5-9-17-8(6-21-9)12(13,14)15/h2-4,6H,5H2,1H3,(H,16,20).
What are the key properties of N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide?
N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide has a molecular weight of 333.36 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-sulfanylidene-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71983783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).