4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide

C20H22N4OS — CID 118606736

IUPAC4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncn2)C1
InChIInChI=1S/C20H22N4OS/c1-20(2)10-16(22-12-15-8-9-21-13-23-15)18(17(25)11-20)19(26)24-14-6-4-3-5-7-14/h3-9,13,22H,10-12H2,1-2H3,(H,24,26)
InChIKeyVFOMOARZGSDDGS-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.65
Rot. Bonds5

About 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide

4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide (PubChem CID 118606736) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide.

Molecular Properties

Compound Name4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
PubChem CID118606736
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
SMILESCC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncn2)C1
InChIInChI=1S/C20H22N4OS/c1-20(2)10-16(22-12-15-8-9-21-13-23-15)18(17(25)11-20)19(26)24-14-6-4-3-5-7-14/h3-9,13,22H,10-12H2,1-2H3,(H,24,26)
InChIKeyVFOMOARZGSDDGS-UHFFFAOYSA-N
XLogP3.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-anilinopyrimidin-4-yl)amino]-4-[[(2R)-3,3-dimethylbutan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 24864678
N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-6-sulfanylidenecyclohexa-1,3-diene-1-carboxamide
CID 73350388
3-(3,3-Dimethylbutan-2-ylamino)-4-[[2-(3-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 49830729
Intermediate 1-2-41
CID 118613350
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-methylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 71457662
6-Fluoro-2-{[methyl(1-pyrimidin-4-ylethyl)amino]methyl}quinolin-4-ol
CID 72932525
1-(4-Methyl-2-{[2-(3-phenylpiperidin-1-YL)ethyl]amino}pyrimidin-5-YL)ethanone
CID 72935414
5-[2-[2-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 118741316
6-methyl-2-[(2-{[4-(3-pyridinyl)-2-pyrimidinyl]amino}ethyl)amino]-4(3H)-pyrimidinone
CID 136251645
US10308629, Example 2
CID 126520179
N-Benzyl-1-(4-methyl-2-pyrimidinyl)-3-piperidinecarboxamide
CID 3223381
N-{2-[benzyl(methyl)amino]ethyl}-1-(4-methyl-2-pyrimidinyl)-3-piperidinecarboxamide
CID 53102056

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The IUPAC name of 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide (CID 118606736) is 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide.
What is the SMILES notation for 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The canonical SMILES for 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide is CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccncn2)C1.
What is the InChIKey of 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide?
The InChIKey is VFOMOARZGSDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-20(2)10-16(22-12-15-8-9-21-13-23-15)18(17(25)11-20)19(26)24-14-6-4-3-5-7-14/h3-9,13,22H,10-12H2,1-2H3,(H,24,26).
What are the key properties of 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide?
4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide has a molecular weight of 366.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide is sourced from PubChem (CID 118606736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).