N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine

C10H12F3N3OS — CID 104576530

IUPACN-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)8-1-4-14-9(16-8)15-7-2-5-18(17)6-3-7/h1,4,7H,2-3,5-6H2,(H,14,15,16)
InChIKeyNFSDJJDLROINNC-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.82
Rot. Bonds2

About N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine

N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 104576530) has the molecular formula C10H12F3N3OS and a molecular weight of 279.29 g/mol. Its IUPAC name is N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID104576530
Molecular FormulaC10H12F3N3OS
Molecular Weight279.29 g/mol
Exact Mass279.07
IUPAC NameN-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESO=S1CCC(Nc2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C10H12F3N3OS/c11-10(12,13)8-1-4-14-9(16-8)15-7-2-5-18(17)6-3-7/h1,4,7H,2-3,5-6H2,(H,14,15,16)
InChIKeyNFSDJJDLROINNC-UHFFFAOYSA-N
XLogP1.82
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 64584316
4-N-[4-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 18460887
methyl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 115616833
N-(1,4-dioxaspiro[4.5]decan-8-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 84583285
4-(trifluoromethyl)-N-[3-(trifluoromethyl)cyclohexyl]pyrimidin-2-amine
CID 75414193
4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-2-one
CID 103952529
2-[(1-oxothian-4-yl)amino]pyrimidine-4-carbothioamide
CID 107548069
N-[1-(oxolan-3-yl)piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133381110
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 89480837
methyl 3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]azetidine-1-carboxylate
CID 133385767
N-(1-cyclopentylpyrrolidin-3-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133292243
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 133386927

Frequently Asked Questions

What is the IUPAC name of N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 104576530) is N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine is O=S1CCC(Nc2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is NFSDJJDLROINNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3OS/c11-10(12,13)8-1-4-14-9(16-8)15-7-2-5-18(17)6-3-7/h1,4,7H,2-3,5-6H2,(H,14,15,16).
What are the key properties of N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 279.29 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-oxothian-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 104576530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).