1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea

C25H33ClN4OS — CID 133149931

IUPAC1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
SMILESCC1CC(C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)C1
InChIInChI=1S/C25H33ClN4OS/c1-18-13-19(2)16-30(15-18)23-8-7-22(14-27-23)29-24(32)28-17-25(9-11-31-12-10-25)20-3-5-21(26)6-4-20/h3-8,14,18-19H,9-13,15-17H2,1-2H3,(H2,28,29,32)
InChIKeyHXEVLNFGGBXYQK-UHFFFAOYSA-N
MW473.09 g/mol
LogP5.25
Rot. Bonds5

About 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea (PubChem CID 133149931) has the molecular formula C25H33ClN4OS and a molecular weight of 473.09 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
PubChem CID133149931
Molecular FormulaC25H33ClN4OS
Molecular Weight473.09 g/mol
Exact Mass472.21
IUPAC Name1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
SMILESCC1CC(C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)C1
InChIInChI=1S/C25H33ClN4OS/c1-18-13-19(2)16-30(15-18)23-8-7-22(14-27-23)29-24(32)28-17-25(9-11-31-12-10-25)20-3-5-21(26)6-4-20/h3-8,14,18-19H,9-13,15-17H2,1-2H3,(H2,28,29,32)
InChIKeyHXEVLNFGGBXYQK-UHFFFAOYSA-N
XLogP5.25
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.09
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 133178995
1-[4-chloro-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[[4-(4-chlorophenyl)oxan-4-yl]methyl]thiourea
CID 100789739
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 100789529
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133179324
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 100790140
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]thiourea
CID 133179045
1-[4-chloro-6-(3,5-dimethylpiperidin-1-yl)pyrimidin-2-yl]-3-[[1-(4-chlorophenyl)cyclohexyl]methyl]thiourea
CID 133178846
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 133178963
1-[(2-chlorophenyl)methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea
CID 133149846
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-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-methylpyrimidin-2-yl]-3-[(4-phenyloxan-4-yl)methyl]thiourea
CID 100789422
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-(3,5-dimethylpiperidin-1-yl)-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 133179339

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea?
The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea (CID 133149931) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea?
The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea is CC1CC(C)CN(c2ccc(NC(=S)NCC3(c4ccc(Cl)cc4)CCOCC3)cn2)C1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea?
The InChIKey is HXEVLNFGGBXYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4OS/c1-18-13-19(2)16-30(15-18)23-8-7-22(14-27-23)29-24(32)28-17-25(9-11-31-12-10-25)20-3-5-21(26)6-4-20/h3-8,14,18-19H,9-13,15-17H2,1-2H3,(H2,28,29,32).
What are the key properties of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea?
1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea has a molecular weight of 473.09 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[6-(3,5-dimethylpiperidin-1-yl)-3-pyridinyl]thiourea is sourced from PubChem (CID 133149931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).