1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C24H32FN5OS — CID 100786965

IUPAC1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1
InChIInChI=1S/C24H32FN5OS/c1-17-9-13-30(14-10-17)20-15-21(31-2)28-22(27-20)29-23(32)26-16-24(11-3-4-12-24)18-5-7-19(25)8-6-18/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H2,26,27,28,29,32)
InChIKeySIVSLAZGPXJQMO-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.66
Rot. Bonds6

About 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100786965) has the molecular formula C24H32FN5OS and a molecular weight of 457.62 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID100786965
Molecular FormulaC24H32FN5OS
Molecular Weight457.62 g/mol
Exact Mass457.23
IUPAC Name1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1
InChIInChI=1S/C24H32FN5OS/c1-17-9-13-30(14-10-17)20-15-21(31-2)28-22(27-20)29-23(32)26-16-24(11-3-4-12-24)18-5-7-19(25)8-6-18/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H2,26,27,28,29,32)
InChIKeySIVSLAZGPXJQMO-UHFFFAOYSA-N
XLogP4.66
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.66
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

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100789080
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(4-methylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100787128
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179361
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786971
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045594
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133178897
1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788870
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100790053
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100787005
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789037
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787206

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 100786965) is 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is COc1cc(N2CCC(C)CC2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCC2)n1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is SIVSLAZGPXJQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5OS/c1-17-9-13-30(14-10-17)20-15-21(31-2)28-22(27-20)29-23(32)26-16-24(11-3-4-12-24)18-5-7-19(25)8-6-18/h5-8,15,17H,3-4,9-14,16H2,1-2H3,(H2,26,27,28,29,32).
What are the key properties of 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 457.62 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).