1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea

C27H30FN5OS — CID 100788870

IUPAC1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
SMILESCOc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C27H30FN5OS/c1-34-24-15-23(33-16-19-7-3-4-8-20(19)17-33)30-25(31-24)32-26(35)29-18-27(13-5-2-6-14-27)21-9-11-22(28)12-10-21/h3-4,7-12,15H,2,5-6,13-14,16-18H2,1H3,(H2,29,30,31,32,35)
InChIKeyWQPJPDHCQWSYIN-UHFFFAOYSA-N
MW491.64 g/mol
LogP5.33
Rot. Bonds6

About 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea

1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (PubChem CID 100788870) has the molecular formula C27H30FN5OS and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
PubChem CID100788870
Molecular FormulaC27H30FN5OS
Molecular Weight491.64 g/mol
Exact Mass491.22
IUPAC Name1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
SMILESCOc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C27H30FN5OS/c1-34-24-15-23(33-16-19-7-3-4-8-20(19)17-33)30-25(31-24)32-26(35)29-18-27(13-5-2-6-14-27)21-9-11-22(28)12-10-21/h3-4,7-12,15H,2,5-6,13-14,16-18H2,1H3,(H2,29,30,31,32,35)
InChIKeyWQPJPDHCQWSYIN-UHFFFAOYSA-N
XLogP5.33
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 55.33
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-[4-chloro-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100789166
1-[4-(1,3-dihydroisoindol-2-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787219
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100786965
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-phenoxypyrimidin-2-yl)thiourea
CID 100788874
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)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100786971
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-(4-methoxy-6-morpholin-4-ylpyrimidin-2-yl)thiourea
CID 100790053
1-(4,6-dimethoxypyrimidin-2-yl)-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786208
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786271
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 133178901
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]thiourea
CID 100787213
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-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The IUPAC name of 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea (CID 100788870) is 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is COc1cc(N2Cc3ccccc3C2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1.
What is the InChIKey of 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
The InChIKey is WQPJPDHCQWSYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5OS/c1-34-24-15-23(33-16-19-7-3-4-8-20(19)17-33)30-25(31-24)32-26(35)29-18-27(13-5-2-6-14-27)21-9-11-22(28)12-10-21/h3-4,7-12,15H,2,5-6,13-14,16-18H2,1H3,(H2,29,30,31,32,35).
What are the key properties of 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea?
1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea has a molecular weight of 491.64 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dihydroisoindol-2-yl)-6-methoxypyrimidin-2-yl]-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 100788870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).