4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide

C13H11F3N4S — CID 61383029

IUPAC4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ncc(C)cn2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N4S/c1-7-5-19-12(20-6-7)21-8-2-3-9(11(17)18)10(4-8)13(14,15)16/h2-6H,1H3,(H3,17,18)
InChIKeyNMCVHOVPVCDVML-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.24
Rot. Bonds3

About 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide

4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 61383029) has the molecular formula C13H11F3N4S and a molecular weight of 312.32 g/mol. Its IUPAC name is 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID61383029
Molecular FormulaC13H11F3N4S
Molecular Weight312.32 g/mol
Exact Mass312.07
IUPAC Name4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ncc(C)cn2)cc1C(F)(F)F
InChIInChI=1S/C13H11F3N4S/c1-7-5-19-12(20-6-7)21-8-2-3-9(11(17)18)10(4-8)13(14,15)16/h2-6H,1H3,(H3,17,18)
InChIKeyNMCVHOVPVCDVML-UHFFFAOYSA-N
XLogP3.24
TPSA75.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide (CID 61383029) is 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ncc(C)cn2)cc1C(F)(F)F.
What is the InChIKey of 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is NMCVHOVPVCDVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N4S/c1-7-5-19-12(20-6-7)21-8-2-3-9(11(17)18)10(4-8)13(14,15)16/h2-6H,1H3,(H3,17,18).
What are the key properties of 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide?
4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 312.32 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 61383029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).