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

C21H30N6OS — CID 100778992

IUPAC1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCCCC3)n2)o1
InChIInChI=1S/C21H30N6OS/c1-16-8-9-17(28-16)15-22-21(29)25-20-23-18(26-10-4-2-5-11-26)14-19(24-20)27-12-6-3-7-13-27/h8-9,14H,2-7,10-13,15H2,1H3,(H2,22,23,24,25,29)
InChIKeyAWXUCELJDUFWBS-UHFFFAOYSA-N
MW414.58 g/mol
LogP3.85
Rot. Bonds5

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

1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (PubChem CID 100778992) has the molecular formula C21H30N6OS and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
PubChem CID100778992
Molecular FormulaC21H30N6OS
Molecular Weight414.58 g/mol
Exact Mass414.22
IUPAC Name1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
SMILESCc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCCCC3)n2)o1
InChIInChI=1S/C21H30N6OS/c1-16-8-9-17(28-16)15-22-21(29)25-20-23-18(26-10-4-2-5-11-26)14-19(24-20)27-12-6-3-7-13-27/h8-9,14H,2-7,10-13,15H2,1H3,(H2,22,23,24,25,29)
InChIKeyAWXUCELJDUFWBS-UHFFFAOYSA-N
XLogP3.85
TPSA69.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 53.85
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-(azepan-1-yl)-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 133254630
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-(3-methylpiperidin-1-yl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254619
1-(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779277
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
CID 100779191
1-[(4-methylphenyl)methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100782630
1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-(4-piperidin-1-yl-6-pyrrolidin-1-ylpyrimidin-2-yl)thiourea
CID 100779813
1-[(5-methylfuran-2-yl)methyl]-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
CID 125045950
1-[(5-methylfuran-2-yl)methyl]-3-[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 133254636
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 100779208
1-[4-(azepan-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 100783880
1-[4-(azepan-1-yl)-6-(1,3-dihydroisoindol-2-yl)pyrimidin-2-yl]-3-(furan-2-ylmethyl)thiourea
CID 100778758

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The IUPAC name of 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea (CID 100778992) is 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea.
What is the SMILES notation for 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The canonical SMILES for 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is Cc1ccc(CNC(=S)Nc2nc(N3CCCCC3)cc(N3CCCCC3)n2)o1.
What is the InChIKey of 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
The InChIKey is AWXUCELJDUFWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6OS/c1-16-8-9-17(28-16)15-22-21(29)25-20-23-18(26-10-4-2-5-11-26)14-19(24-20)27-12-6-3-7-13-27/h8-9,14H,2-7,10-13,15H2,1H3,(H2,22,23,24,25,29).
What are the key properties of 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea?
1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea has a molecular weight of 414.58 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-di(piperidin-1-yl)pyrimidin-2-yl]-3-[(5-methylfuran-2-yl)methyl]thiourea is sourced from PubChem (CID 100778992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).