1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea

C20H27N5OS — CID 125048115

IUPAC1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@H](C)C2)n1
InChIInChI=1S/C20H27N5OS/c1-3-11-21-20(27)24-19-22-17(25-12-7-8-15(2)14-25)13-18(23-19)26-16-9-5-4-6-10-16/h4-6,9-10,13,15H,3,7-8,11-12,14H2,1-2H3,(H2,21,22,23,24,27)/t15-/m0/s1
InChIKeyFRLRGZCSUFFBSI-HNNXBMFYSA-N
MW385.54 g/mol
LogP4.20
Rot. Bonds6

About 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea

1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea (PubChem CID 125048115) has the molecular formula C20H27N5OS and a molecular weight of 385.54 g/mol. Its IUPAC name is 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea.

Molecular Properties

Compound Name1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea
PubChem CID125048115
Molecular FormulaC20H27N5OS
Molecular Weight385.54 g/mol
Exact Mass385.19
IUPAC Name1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea
SMILESCCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@H](C)C2)n1
InChIInChI=1S/C20H27N5OS/c1-3-11-21-20(27)24-19-22-17(25-12-7-8-15(2)14-25)13-18(23-19)26-16-9-5-4-6-10-16/h4-6,9-10,13,15H,3,7-8,11-12,14H2,1-2H3,(H2,21,22,23,24,27)/t15-/m0/s1
InChIKeyFRLRGZCSUFFBSI-HNNXBMFYSA-N
XLogP4.20
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.54
LogP ≤ 54.20
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-ethyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100774150
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 133179036
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125046015
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-propylthiourea
CID 100774788
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100787168
1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045623
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789607
1-(2-methoxyethyl)-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047841
1-[4-(azepan-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(3-phenylpropyl)thiourea
CID 100785572
1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100784112
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea?
The IUPAC name of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea (CID 125048115) is 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea.
What is the SMILES notation for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea?
The canonical SMILES for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea is CCCNC(=S)Nc1nc(Oc2ccccc2)cc(N2CCC[C@H](C)C2)n1.
What is the InChIKey of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea?
The InChIKey is FRLRGZCSUFFBSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N5OS/c1-3-11-21-20(27)24-19-22-17(25-12-7-8-15(2)14-25)13-18(23-19)26-16-9-5-4-6-10-16/h4-6,9-10,13,15H,3,7-8,11-12,14H2,1-2H3,(H2,21,22,23,24,27)/t15-/m0/s1.
What are the key properties of 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea?
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea has a molecular weight of 385.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea is sourced from PubChem (CID 125048115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).