1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea

C30H36FN5OS — CID 100789020

IUPAC1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C30H36FN5OS/c1-22-10-6-9-19-36(22)26-20-27(37-25-11-4-2-5-12-25)34-28(33-26)35-29(38)32-21-30(17-7-3-8-18-30)23-13-15-24(31)16-14-23/h2,4-5,11-16,20,22H,3,6-10,17-19,21H2,1H3,(H2,32,33,34,35,38)/t22-/m1/s1
InChIKeyMGXVHSGJGVSGFK-JOCHJYFZSA-N
MW533.72 g/mol
LogP6.98
Rot. Bonds7

About 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea (PubChem CID 100789020) has the molecular formula C30H36FN5OS and a molecular weight of 533.72 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
PubChem CID100789020
Molecular FormulaC30H36FN5OS
Molecular Weight533.72 g/mol
Exact Mass533.26
IUPAC Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1
InChIInChI=1S/C30H36FN5OS/c1-22-10-6-9-19-36(22)26-20-27(37-25-11-4-2-5-12-25)34-28(33-26)35-29(38)32-21-30(17-7-3-8-18-30)23-13-15-24(31)16-14-23/h2,4-5,11-16,20,22H,3,6-10,17-19,21H2,1H3,(H2,32,33,34,35,38)/t22-/m1/s1
InChIKeyMGXVHSGJGVSGFK-JOCHJYFZSA-N
XLogP6.98
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.72
LogP ≤ 56.98
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-chlorophenyl)cyclopentyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100786744
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-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-(2-methylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133178891
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100787168
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-chloro-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179310
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133179038
1-[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 133178806
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100788046
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-(4-methoxy-6-phenoxypyrimidin-2-yl)thiourea
CID 100788874

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea (CID 100789020) is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea is C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NCC2(c3ccc(F)cc3)CCCCC2)n1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The InChIKey is MGXVHSGJGVSGFK-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36FN5OS/c1-22-10-6-9-19-36(22)26-20-27(37-25-11-4-2-5-12-25)34-28(33-26)35-29(38)32-21-30(17-7-3-8-18-30)23-13-15-24(31)16-14-23/h2,4-5,11-16,20,22H,3,6-10,17-19,21H2,1H3,(H2,32,33,34,35,38)/t22-/m1/s1.
What are the key properties of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea has a molecular weight of 533.72 g/mol, XLogP of 6.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea is sourced from PubChem (CID 100789020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).