1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

C23H25FN6S2 — CID 100789103

IUPAC1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C23H25FN6S2/c1-16-14-19(32-22-25-12-5-13-26-22)29-20(28-16)30-21(31)27-15-23(10-3-2-4-11-23)17-6-8-18(24)9-7-17/h5-9,12-14H,2-4,10-11,15H2,1H3,(H2,27,28,29,30,31)
InChIKeyGLNGDLMOVOPSPX-UHFFFAOYSA-N
MW468.63 g/mol
LogP5.05
Rot. Bonds6

About 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (PubChem CID 100789103) has the molecular formula C23H25FN6S2 and a molecular weight of 468.63 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
PubChem CID100789103
Molecular FormulaC23H25FN6S2
Molecular Weight468.63 g/mol
Exact Mass468.16
IUPAC Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
SMILESCc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C23H25FN6S2/c1-16-14-19(32-22-25-12-5-13-26-22)29-20(28-16)30-21(31)27-15-23(10-3-2-4-11-23)17-6-8-18(24)9-7-17/h5-9,12-14H,2-4,10-11,15H2,1H3,(H2,27,28,29,30,31)
InChIKeyGLNGDLMOVOPSPX-UHFFFAOYSA-N
XLogP5.05
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.63
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100788149
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787232
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100789080
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786421
1-[4-(3,5-dimethylpiperidin-1-yl)-6-methylpyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 133178914
1-ethyl-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100774324
1-[(4-methylphenyl)methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea
CID 100783074
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl]thiourea
CID 100786786
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-phenoxypyrimidin-2-yl)thiourea
CID 100788874
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788935
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100788924

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea (CID 100789103) is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is Cc1cc(Sc2ncccn2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
The InChIKey is GLNGDLMOVOPSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6S2/c1-16-14-19(32-22-25-12-5-13-26-22)29-20(28-16)30-21(31)27-15-23(10-3-2-4-11-23)17-6-8-18(24)9-7-17/h5-9,12-14H,2-4,10-11,15H2,1H3,(H2,27,28,29,30,31).
What are the key properties of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea?
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea has a molecular weight of 468.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methyl-6-pyrimidin-2-ylsulfanylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100789103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).