1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea

C23H27N5O2S — CID 125046015

IUPAC1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC[C@H](C)C3)n2)o1
InChIInChI=1S/C23H27N5O2S/c1-16-7-6-12-28(15-16)20-13-21(30-18-8-4-3-5-9-18)26-22(25-20)27-23(31)24-14-19-11-10-17(2)29-19/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,31)/t16-/m0/s1
InChIKeyKHJFWWJBJNWREL-INIZCTEOSA-N
MW437.57 g/mol
LogP4.89
Rot. Bonds6

About 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea

1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea (PubChem CID 125046015) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
PubChem CID125046015
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC[C@H](C)C3)n2)o1
InChIInChI=1S/C23H27N5O2S/c1-16-7-6-12-28(15-16)20-13-21(30-18-8-4-3-5-9-18)26-22(25-20)27-23(31)24-14-19-11-10-17(2)29-19/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,31)/t16-/m0/s1
InChIKeyKHJFWWJBJNWREL-INIZCTEOSA-N
XLogP4.89
TPSA75.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.89
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-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254621
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-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254619
1-ethyl-3-[4-[(3R)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea
CID 100774150
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]-3-propylthiourea
CID 125048115
1-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 125046324
1-cyclopropyl-3-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]thiourea
CID 133179036
1-[4-(3-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 133179296
1-[4-(4-methylpiperidin-1-yl)-6-phenoxypyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779508
1-[4-methyl-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 133254671
1-[4-[(3S)-3-methylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(5-phenylfuran-2-yl)methyl]thiourea
CID 100779416
1-benzyl-3-[4-methoxy-6-[(3S)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 125045623

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The IUPAC name of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea (CID 125046015) is 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea.
What is the SMILES notation for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The canonical SMILES for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea is Cc1ccc(CNC(=S)Nc2nc(Oc3ccccc3)cc(N3CCC[C@H](C)C3)n2)o1.
What is the InChIKey of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
The InChIKey is KHJFWWJBJNWREL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-16-7-6-12-28(15-16)20-13-21(30-18-8-4-3-5-9-18)26-22(25-20)27-23(31)24-14-19-11-10-17(2)29-19/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H2,24,25,26,27,31)/t16-/m0/s1.
What are the key properties of 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea?
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea has a molecular weight of 437.57 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylfuran-2-yl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-phenoxypyrimidin-2-yl]thiourea is sourced from PubChem (CID 125046015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).