1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea

C26H36N6O2S — CID 100787867

IUPAC1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H36N6O2S/c35-25(27-20-26(9-5-2-6-10-26)21-7-3-1-4-8-21)30-24-28-22(31-11-15-33-16-12-31)19-23(29-24)32-13-17-34-18-14-32/h1,3-4,7-8,19H,2,5-6,9-18,20H2,(H2,27,28,29,30,35)
InChIKeySTTYCPFEOHBXJQ-UHFFFAOYSA-N
MW496.68 g/mol
LogP3.34
Rot. Bonds6

About 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea

1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea (PubChem CID 100787867) has the molecular formula C26H36N6O2S and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea.

Molecular Properties

Compound Name1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
PubChem CID100787867
Molecular FormulaC26H36N6O2S
Molecular Weight496.68 g/mol
Exact Mass496.26
IUPAC Name1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea
SMILESS=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1
InChIInChI=1S/C26H36N6O2S/c35-25(27-20-26(9-5-2-6-10-26)21-7-3-1-4-8-21)30-24-28-22(31-11-15-33-16-12-31)19-23(29-24)32-13-17-34-18-14-32/h1,3-4,7-8,19H,2,5-6,9-18,20H2,(H2,27,28,29,30,35)
InChIKeySTTYCPFEOHBXJQ-UHFFFAOYSA-N
XLogP3.34
TPSA74.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[[1-(4-fluorophenyl)cyclohexyl]methyl]thiourea
CID 100788935
1-[4,6-bis(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786398
1-[4-(azepan-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787979
1-[4-(azepan-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclopentyl]methyl]thiourea
CID 100786669
1-[[1-(3-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100788580
1-[(1-phenylcyclopentyl)methyl]-3-[4-(4-phenylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100786268
1-[[1-(4-chlorophenyl)cyclohexyl]methyl]-3-(4-morpholin-4-yl-6-phenoxypyrimidin-2-yl)thiourea
CID 100788261
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789403
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789295
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
1-[4-(1,3-dihydroisoindol-2-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786271
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-(4-morpholin-4-yl-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100789513

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea?
The IUPAC name of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea (CID 100787867) is 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea.
What is the SMILES notation for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea?
The canonical SMILES for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea is S=C(NCC1(c2ccccc2)CCCCC1)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1.
What is the InChIKey of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea?
The InChIKey is STTYCPFEOHBXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O2S/c35-25(27-20-26(9-5-2-6-10-26)21-7-3-1-4-8-21)30-24-28-22(31-11-15-33-16-12-31)19-23(29-24)32-13-17-34-18-14-32/h1,3-4,7-8,19H,2,5-6,9-18,20H2,(H2,27,28,29,30,35).
What are the key properties of 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea?
1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea has a molecular weight of 496.68 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimorpholin-4-ylpyrimidin-2-yl)-3-[(1-phenylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 100787867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).