1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C19H24ClN5OS — CID 133197166

IUPAC1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCCCC2C)nc(NC(=S)NCc2ccccc2Cl)n1
InChIInChI=1S/C19H24ClN5OS/c1-13-7-5-6-10-25(13)16-11-17(26-2)23-18(22-16)24-19(27)21-12-14-8-3-4-9-15(14)20/h3-4,8-9,11,13H,5-7,10,12H2,1-2H3,(H2,21,22,23,24,27)
InChIKeyXYNKWVMEOBSSKB-UHFFFAOYSA-N
MW405.96 g/mol
LogP4.00
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133197166) has the molecular formula C19H24ClN5OS and a molecular weight of 405.96 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
PubChem CID133197166
Molecular FormulaC19H24ClN5OS
Molecular Weight405.96 g/mol
Exact Mass405.14
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
SMILESCOc1cc(N2CCCCC2C)nc(NC(=S)NCc2ccccc2Cl)n1
InChIInChI=1S/C19H24ClN5OS/c1-13-7-5-6-10-25(13)16-11-17(26-2)23-18(22-16)24-19(27)21-12-14-8-3-4-9-15(14)20/h3-4,8-9,11,13H,5-7,10,12H2,1-2H3,(H2,21,22,23,24,27)
InChIKeyXYNKWVMEOBSSKB-UHFFFAOYSA-N
XLogP4.00
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.96
LogP ≤ 54.00
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-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047117
1-[(2-chlorophenyl)methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100781899
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125047082
1-[(4-fluorophenyl)methyl]-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045782
1-(2-methoxyethyl)-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100776717
1-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 125047851
1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
CID 100787782
1-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-morpholin-4-ylethyl)thiourea
CID 133254398
1-[[1-(3-chlorophenyl)cyclopentyl]methyl]-3-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100787411
1-cycloheptyl-3-[4-methoxy-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045942
1-(2-methoxyethyl)-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125049264
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100780695

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133197166) is 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is COc1cc(N2CCCCC2C)nc(NC(=S)NCc2ccccc2Cl)n1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
The InChIKey is XYNKWVMEOBSSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN5OS/c1-13-7-5-6-10-25(13)16-11-17(26-2)23-18(22-16)24-19(27)21-12-14-8-3-4-9-15(14)20/h3-4,8-9,11,13H,5-7,10,12H2,1-2H3,(H2,21,22,23,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?
1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 405.96 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[4-methoxy-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133197166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).