1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea

C23H31N5OS — CID 100791214

IUPAC1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1)NC1CCCCCC1
InChIInChI=1S/C23H31N5OS/c30-23(24-18-11-5-1-2-6-12-18)27-22-25-20(28-15-9-4-10-16-28)17-21(26-22)29-19-13-7-3-8-14-19/h3,7-8,13-14,17-18H,1-2,4-6,9-12,15-16H2,(H2,24,25,26,27,30)
InChIKeyPFSOFXJCGVEGDZ-UHFFFAOYSA-N
MW425.60 g/mol
LogP5.27
Rot. Bonds5

About 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea

1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea (PubChem CID 100791214) has the molecular formula C23H31N5OS and a molecular weight of 425.60 g/mol. Its IUPAC name is 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea.

Molecular Properties

Compound Name1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
PubChem CID100791214
Molecular FormulaC23H31N5OS
Molecular Weight425.60 g/mol
Exact Mass425.22
IUPAC Name1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
SMILESS=C(Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1)NC1CCCCCC1
InChIInChI=1S/C23H31N5OS/c30-23(24-18-11-5-1-2-6-12-18)27-22-25-20(28-15-9-4-10-16-28)17-21(26-22)29-19-13-7-3-8-14-19/h3,7-8,13-14,17-18H,1-2,4-6,9-12,15-16H2,(H2,24,25,26,27,30)
InChIKeyPFSOFXJCGVEGDZ-UHFFFAOYSA-N
XLogP5.27
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.27
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-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790930
1-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100791279
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 133179036
1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100790493
1-[4-(azepan-1-yl)-6-methoxypyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791165
1-cyclopentyl-3-(4,6-dipyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790650
1-cyclohexyl-3-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 100790896
1-cyclopropyl-3-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]thiourea
CID 100790392
1-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)-3-(1-phenylethyl)thiourea
CID 133197386
1-[4-(azepan-1-yl)-6-phenoxypyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100778276
1-[4-(azepan-1-yl)-6-methylpyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791095
1-[4-(azepan-1-yl)-6-chloropyrimidin-2-yl]-3-cyclohexylthiourea
CID 100791148

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The IUPAC name of 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea (CID 100791214) is 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea.
What is the SMILES notation for 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The canonical SMILES for 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea is S=C(Nc1nc(Oc2ccccc2)cc(N2CCCCC2)n1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
The InChIKey is PFSOFXJCGVEGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS/c30-23(24-18-11-5-1-2-6-12-18)27-22-25-20(28-15-9-4-10-16-28)17-21(26-22)29-19-13-7-3-8-14-19/h3,7-8,13-14,17-18H,1-2,4-6,9-12,15-16H2,(H2,24,25,26,27,30).
What are the key properties of 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea?
1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea has a molecular weight of 425.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea is sourced from PubChem (CID 100791214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).