1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea

C23H34N6OS — CID 133254621

IUPAC1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCCC(C)C3)cc(N3CCCC(C)C3)n2)o1
InChIInChI=1S/C23H34N6OS/c1-16-6-4-10-28(14-16)20-12-21(29-11-5-7-17(2)15-29)26-22(25-20)27-23(31)24-13-19-9-8-18(3)30-19/h8-9,12,16-17H,4-7,10-11,13-15H2,1-3H3,(H2,24,25,26,27,31)
InChIKeyDRFHUDPVXIVHLZ-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.34
Rot. Bonds5

About 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea

1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 133254621) has the molecular formula C23H34N6OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID133254621
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Name1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCCC(C)C3)cc(N3CCCC(C)C3)n2)o1
InChIInChI=1S/C23H34N6OS/c1-16-6-4-10-28(14-16)20-12-21(29-11-5-7-17(2)15-29)26-22(25-20)27-23(31)24-13-19-9-8-18(3)30-19/h8-9,12,16-17H,4-7,10-11,13-15H2,1-3H3,(H2,24,25,26,27,31)
InChIKeyDRFHUDPVXIVHLZ-UHFFFAOYSA-N
XLogP4.34
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-methylfuran-2-yl)methyl]-3-[4-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254619
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779191
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 125046015
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100778992
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[[5-(4-chlorophenyl)furan-2-yl]methyl]thiourea
CID 133254696
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779416
1-[(4-methylphenyl)methyl]-3-[6-[(3R)-3-methylpiperidin-1-yl]-4-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045947
1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 133254671
1-[4-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254630
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779520
1-[4-[(3R)-3-methylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779455
1-[4-(1,3-dihydroisoindol-2-yl)-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778674

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (CID 133254621) is 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCCC(C)C3)cc(N3CCCC(C)C3)n2)o1.
What is the InChIKey of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is DRFHUDPVXIVHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS/c1-16-6-4-10-28(14-16)20-12-21(29-11-5-7-17(2)15-29)26-22(25-20)27-23(31)24-13-19-9-8-18(3)30-19/h8-9,12,16-17H,4-7,10-11,13-15H2,1-3H3,(H2,24,25,26,27,31).
What are the key properties of 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 442.63 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 133254621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).