N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C18H23F3N4OS2 — CID 3145746

IUPACN-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N4OS2/c1-3-25(4-2)9-6-8-22-16(26)12-28-17-23-13(14-7-5-10-27-14)11-15(24-17)18(19,20)21/h5,7,10-11H,3-4,6,8-9,12H2,1-2H3,(H,22,26)
InChIKeyCOOSCGIMHKCXHY-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.16
Rot. Bonds10

About N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3145746) has the molecular formula C18H23F3N4OS2 and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID3145746
Molecular FormulaC18H23F3N4OS2
Molecular Weight432.54 g/mol
Exact Mass432.13
IUPAC NameN-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1
InChIInChI=1S/C18H23F3N4OS2/c1-3-25(4-2)9-6-8-22-16(26)12-28-17-23-13(14-7-5-10-27-14)11-15(24-17)18(19,20)21/h5,7,10-11H,3-4,6,8-9,12H2,1-2H3,(H,22,26)
InChIKeyCOOSCGIMHKCXHY-UHFFFAOYSA-N
XLogP4.16
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-2,6-dithiophen-2-yl)pyrimidin-4-yl)acetamide
CID 50940965
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-3-carboxylic acid (thiophen-2-ylmethyl)-amide
CID 645574
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
N-[2-(tert-butyl)phenyl]-2-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-ylthi o]acetamide
CID 1152412
N-(2,6-dimethylphenyl)-2-{[4-(thiophen-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1152424
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 2524618
Ethyl 4-[4-(2-thienyl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazinecarboxylate
CID 2990464
N-[3-(diethylamino)propyl]-2-{[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 3144678
N-sec-Butyl-2-(4-thiophen-2-yl-6-trifluoromethyl-pyrimidin-2-ylsulfanyl)-acetamide
CID 3145753

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 3145746) is N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CCN(CC)CCCNC(=O)CSc1nc(-c2cccs2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is COOSCGIMHKCXHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4OS2/c1-3-25(4-2)9-6-8-22-16(26)12-28-17-23-13(14-7-5-10-27-14)11-15(24-17)18(19,20)21/h5,7,10-11H,3-4,6,8-9,12H2,1-2H3,(H,22,26).
What are the key properties of N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 432.54 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3145746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).