1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C18H29N5OS — CID 100778312

IUPAC1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@H](C)C2)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C18H29N5OS/c1-12-7-13(2)11-23(10-12)16-8-14(3)20-17(21-16)22-18(25)19-9-15-5-4-6-24-15/h8,12-13,15H,4-7,9-11H2,1-3H3,(H2,19,20,21,22,25)/t12-,13+,15-/m0/s1
InChIKeyJWCNGNPQDJPGPY-GUTXKFCHSA-N
MW363.53 g/mol
LogP2.73
Rot. Bonds4

About 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 100778312) has the molecular formula C18H29N5OS and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID100778312
Molecular FormulaC18H29N5OS
Molecular Weight363.53 g/mol
Exact Mass363.21
IUPAC Name1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESCc1cc(N2C[C@H](C)C[C@H](C)C2)nc(NC(=S)NC[C@@H]2CCCO2)n1
InChIInChI=1S/C18H29N5OS/c1-12-7-13(2)11-23(10-12)16-8-14(3)20-17(21-16)22-18(25)19-9-15-5-4-6-24-15/h8,12-13,15H,4-7,9-11H2,1-3H3,(H2,19,20,21,22,25)/t12-,13+,15-/m0/s1
InChIKeyJWCNGNPQDJPGPY-GUTXKFCHSA-N
XLogP2.73
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 52.73
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-[4-methyl-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 125047108
1-[4-(azepan-1-yl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778228
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778104
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778032
1-[4-(azepan-1-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100778193
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046325
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125047069
1-[[(2S)-oxolan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100777946
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-propan-2-ylthiourea
CID 100775474
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 125046608
1-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777970
1-(4-morpholin-4-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 100777951

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 100778312) is 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Cc1cc(N2C[C@H](C)C[C@H](C)C2)nc(NC(=S)NC[C@@H]2CCCO2)n1.
What is the InChIKey of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JWCNGNPQDJPGPY-GUTXKFCHSA-N. The full InChI is InChI=1S/C18H29N5OS/c1-12-7-13(2)11-23(10-12)16-8-14(3)20-17(21-16)22-18(25)19-9-15-5-4-6-24-15/h8,12-13,15H,4-7,9-11H2,1-3H3,(H2,19,20,21,22,25)/t12-,13+,15-/m0/s1.
What are the key properties of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 363.53 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 100778312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).