6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one

C18H20F3N3OS — CID 149249522

IUPAC6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one
SMILESCC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C18H20F3N3OS/c1-10-2-4-11(5-3-10)15-14(16(25)24-17(26)23-15)9-13-8-12(6-7-22-13)18(19,20)21/h6-8,10-11H,2-5,9H2,1H3,(H2,23,24,25,26)
InChIKeyXNTVBBGAXMEAFA-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.73
Rot. Bonds3

About 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one

6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one (PubChem CID 149249522) has the molecular formula C18H20F3N3OS and a molecular weight of 383.44 g/mol. Its IUPAC name is 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one
PubChem CID149249522
Molecular FormulaC18H20F3N3OS
Molecular Weight383.44 g/mol
Exact Mass383.13
IUPAC Name6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one
SMILESCC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C18H20F3N3OS/c1-10-2-4-11(5-3-10)15-14(16(25)24-17(26)23-15)9-13-8-12(6-7-22-13)18(19,20)21/h6-8,10-11H,2-5,9H2,1H3,(H2,23,24,25,26)
InChIKeyXNTVBBGAXMEAFA-UHFFFAOYSA-N
XLogP4.73
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one?
The IUPAC name of 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one (CID 149249522) is 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one?
The canonical SMILES for 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one is CC1CCC(c2[nH]c(=S)[nH]c(=O)c2Cc2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one?
The InChIKey is XNTVBBGAXMEAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3OS/c1-10-2-4-11(5-3-10)15-14(16(25)24-17(26)23-15)9-13-8-12(6-7-22-13)18(19,20)21/h6-8,10-11H,2-5,9H2,1H3,(H2,23,24,25,26).
What are the key properties of 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one?
6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one has a molecular weight of 383.44 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylcyclohexyl)-2-sulfanylidene-5-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1H-pyrimidin-4-one is sourced from PubChem (CID 149249522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).