N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide

C14H12F3N5O3S — CID 141048551

IUPACN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(OC)nc(NC(=S)NC(=O)c2cccnc2C(F)(F)F)n1
InChIInChI=1S/C14H12F3N5O3S/c1-24-8-6-9(25-2)20-12(19-8)22-13(26)21-11(23)7-4-3-5-18-10(7)14(15,16)17/h3-6H,1-2H3,(H2,19,20,21,22,23,26)
InChIKeyQFCWZRAXOWFMKU-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.03
Rot. Bonds4

About N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide

N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 141048551) has the molecular formula C14H12F3N5O3S and a molecular weight of 387.34 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID141048551
Molecular FormulaC14H12F3N5O3S
Molecular Weight387.34 g/mol
Exact Mass387.06
IUPAC NameN-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(OC)nc(NC(=S)NC(=O)c2cccnc2C(F)(F)F)n1
InChIInChI=1S/C14H12F3N5O3S/c1-24-8-6-9(25-2)20-12(19-8)22-13(26)21-11(23)7-4-3-5-18-10(7)14(15,16)17/h3-6H,1-2H3,(H2,19,20,21,22,23,26)
InChIKeyQFCWZRAXOWFMKU-UHFFFAOYSA-N
XLogP2.03
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Nicosulfuron
CID 73281
4-(4,6-Dimethoxypyrimidin-2-yl)-7-(trifluoromethyl)-4H-2,6-naphthyridine-1,3-dione
CID 139594541
2-chloro-N-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155634
N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 15534902
US11377438, Example 2
CID 146526012
2-chloro-N-[(4-chloro-6-ethoxy-pyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155635
6-chloro-N-[(4-chloro-6-methoxy-pyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155637
5,6-dichloro-N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 12155638
6-chloro-N-[(4-methoxy-6-methyl-pyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 15956656
6-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 15956657
2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
CID 15956659
Diethatylethyl Impurity 2
CID 14346877

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide (CID 141048551) is N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(OC)nc(NC(=S)NC(=O)c2cccnc2C(F)(F)F)n1.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is QFCWZRAXOWFMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O3S/c1-24-8-6-9(25-2)20-12(19-8)22-13(26)21-11(23)7-4-3-5-18-10(7)14(15,16)17/h3-6H,1-2H3,(H2,19,20,21,22,23,26).
What are the key properties of N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide?
N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 387.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-2-yl)carbamothioyl]-2-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 141048551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).