1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C15H14F3N3OS3 — CID 1152447

IUPAC1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCSCC1
InChIInChI=1S/C15H14F3N3OS3/c16-15(17,18)12-8-10(11-2-1-5-24-11)19-14(20-12)25-9-13(22)21-3-6-23-7-4-21/h1-2,5,8H,3-4,6-7,9H2
InChIKeyJXSHREOOKKTEAC-UHFFFAOYSA-N
MW405.49 g/mol
LogP3.89
Rot. Bonds4

About 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1152447) has the molecular formula C15H14F3N3OS3 and a molecular weight of 405.49 g/mol. Its IUPAC name is 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1152447
Molecular FormulaC15H14F3N3OS3
Molecular Weight405.49 g/mol
Exact Mass405.03
IUPAC Name1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCSCC1
InChIInChI=1S/C15H14F3N3OS3/c16-15(17,18)12-8-10(11-2-1-5-24-11)19-14(20-12)25-9-13(22)21-3-6-23-7-4-21/h1-2,5,8H,3-4,6-7,9H2
InChIKeyJXSHREOOKKTEAC-UHFFFAOYSA-N
XLogP3.89
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrimidine, 2-(ethylsulfonyl)-4-(2-thienyl)-6-(trifluoromethyl)-
CID 17024838
2-Methylsulfonyl-4-thiophen-2-yl-6-(trifluoromethyl)pyrimidine
CID 3245258
4-[4-(2-Thienyl)-6-(trifluoromethyl)-2-pyrimidinyl]morpholine
CID 756560
N-Benzyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 993268
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 993301
2-(4-Phenyl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-N-thiophen-2-ylmethyl-acetamide
CID 1140873
N-Isobutyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 1152385
Ethyl 4-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazinecarboxylate
CID 2990464
N-sec-Butyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 3145753
2-((4-(Thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl)thio)acetic acid
CID 777466
N-isopropyl-2-{[4-(2-thienyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 2811769
1-[2-[4-Thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfinylethyl]pyrrolidin-2-one
CID 134201982

Frequently Asked Questions

What is the IUPAC name of 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1152447) is 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2cccs2)cc(C(F)(F)F)n1)N1CCSCC1.
What is the InChIKey of 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is JXSHREOOKKTEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3OS3/c16-15(17,18)12-8-10(11-2-1-5-24-11)19-14(20-12)25-9-13(22)21-3-6-23-7-4-21/h1-2,5,8H,3-4,6-7,9H2.
What are the key properties of 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 405.49 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiomorpholin-4-yl-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1152447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).