1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea

C20H25N5OS — CID 100790493

IUPAC1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NC2CC2)n1
InChIInChI=1S/C20H25N5OS/c1-14-7-5-6-12-25(14)17-13-18(26-16-8-3-2-4-9-16)23-19(22-17)24-20(27)21-15-10-11-15/h2-4,8-9,13-15H,5-7,10-12H2,1H3,(H2,21,22,23,24,27)/t14-/m1/s1
InChIKeyLBOSOQJTVDLLKC-CQSZACIVSA-N
MW383.52 g/mol
LogP4.10
Rot. Bonds5

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

1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea (PubChem CID 100790493) has the molecular formula C20H25N5OS and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
PubChem CID100790493
Molecular FormulaC20H25N5OS
Molecular Weight383.52 g/mol
Exact Mass383.18
IUPAC Name1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
SMILESC[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NC2CC2)n1
InChIInChI=1S/C20H25N5OS/c1-14-7-5-6-12-25(14)17-13-18(26-16-8-3-2-4-9-16)23-19(22-17)24-20(27)21-15-10-11-15/h2-4,8-9,13-15H,5-7,10-12H2,1H3,(H2,21,22,23,24,27)/t14-/m1/s1
InChIKeyLBOSOQJTVDLLKC-CQSZACIVSA-N
XLogP4.10
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.10
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-cycloheptyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100791279
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125049264
1-cyclohexyl-3-(4-phenoxy-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100790930
1-cycloheptyl-3-(4-phenoxy-6-piperidin-1-ylpyrimidin-2-yl)thiourea
CID 100791214
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 133179036
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-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100789020
1-cyclopentyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790659
1-[4-(azepan-1-yl)-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-cycloheptylthiourea
CID 100791278
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100790916
1-cyclohexyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100790942

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The IUPAC name of 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea (CID 100790493) is 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The canonical SMILES for 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea is C[C@@H]1CCCCN1c1cc(Oc2ccccc2)nc(NC(=S)NC2CC2)n1.
What is the InChIKey of 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The InChIKey is LBOSOQJTVDLLKC-CQSZACIVSA-N. The full InChI is InChI=1S/C20H25N5OS/c1-14-7-5-6-12-25(14)17-13-18(26-16-8-3-2-4-9-16)23-19(22-17)24-20(27)21-15-10-11-15/h2-4,8-9,13-15H,5-7,10-12H2,1H3,(H2,21,22,23,24,27)/t14-/m1/s1.
What are the key properties of 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea has a molecular weight of 383.52 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea is sourced from PubChem (CID 100790493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).