N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine

C12H12F3N3S2 — CID 114566686

IUPACN-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCNC1=NC(=CC(=N1)SC2=CC=CS2)C(F)(F)F
InChIInChI=1S/C12H12F3N3S2/c1-2-5-16-11-17-8(12(13,14)15)7-9(18-11)20-10-4-3-6-19-10/h3-4,6-7H,2,5H2,1H3,(H,16,17,18)
InChIKeyFXZSUJJWFCWMTG-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.80
Rot. Bonds5

About N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine

N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 114566686) has the molecular formula C12H12F3N3S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID114566686
Molecular FormulaC12H12F3N3S2
Molecular Weight319.40 g/mol
Exact Mass319.04
IUPAC NameN-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCCCNC1=NC(=CC(=N1)SC2=CC=CS2)C(F)(F)F
InChIInChI=1S/C12H12F3N3S2/c1-2-5-16-11-17-8(12(13,14)15)7-9(18-11)20-10-4-3-6-19-10/h3-4,6-7H,2,5H2,1H3,(H,16,17,18)
InChIKeyFXZSUJJWFCWMTG-UHFFFAOYSA-N
XLogP4.80
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity304

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine (CID 114566686) is N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine is CCCNC1=NC(=CC(=N1)SC2=CC=CS2)C(F)(F)F.
What is the InChIKey of N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is FXZSUJJWFCWMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3S2/c1-2-5-16-11-17-8(12(13,14)15)7-9(18-11)20-10-4-3-6-19-10/h3-4,6-7H,2,5H2,1H3,(H,16,17,18).
What are the key properties of N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine?
N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 319.40 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-thiophen-2-ylsulfanyl-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 114566686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).