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

C21H36N6S — CID 100775821

IUPAC1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCC(C)CC2)n1
InChIInChI=1S/C21H36N6S/c1-15(2)14-22-21(28)25-20-23-18(26-9-5-16(3)6-10-26)13-19(24-20)27-11-7-17(4)8-12-27/h13,15-17H,5-12,14H2,1-4H3,(H2,22,23,24,25,28)
InChIKeyHYGUBUQUWMIPIF-UHFFFAOYSA-N
MW404.63 g/mol
LogP3.89
Rot. Bonds5

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

1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea (PubChem CID 100775821) has the molecular formula C21H36N6S and a molecular weight of 404.63 g/mol. Its IUPAC name is 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
PubChem CID100775821
Molecular FormulaC21H36N6S
Molecular Weight404.63 g/mol
Exact Mass404.27
IUPAC Name1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCC(C)CC2)n1
InChIInChI=1S/C21H36N6S/c1-15(2)14-22-21(28)25-20-23-18(26-9-5-16(3)6-10-26)13-19(24-20)27-11-7-17(4)8-12-27/h13,15-17H,5-12,14H2,1-4H3,(H2,22,23,24,25,28)
InChIKeyHYGUBUQUWMIPIF-UHFFFAOYSA-N
XLogP3.89
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.63
LogP ≤ 53.89
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-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260828
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775733
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775794
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100773876
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
CID 100774013
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(3-methoxypropyl)thiourea
CID 100777257
1-[4-methoxy-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 133260821
1-[4-(1,3-dihydroisoindol-2-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775752
1-ethyl-3-[4-[(2R)-2-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125048480
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-[(1-phenylcyclopentyl)methyl]thiourea
CID 100786329
1-[(4-methylphenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
CID 125045564
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775802

Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea (CID 100775821) is 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1nc(N2CCC(C)CC2)cc(N2CCC(C)CC2)n1.
What is the InChIKey of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is HYGUBUQUWMIPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N6S/c1-15(2)14-22-21(28)25-20-23-18(26-9-5-16(3)6-10-26)13-19(24-20)27-11-7-17(4)8-12-27/h13,15-17H,5-12,14H2,1-4H3,(H2,22,23,24,25,28).
What are the key properties of 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea has a molecular weight of 404.63 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 100775821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).