1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea

C21H36N6S — CID 100775733

IUPAC1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C21H36N6S/c1-15(2)12-22-21(28)25-20-23-18(26-8-6-5-7-9-26)11-19(24-20)27-13-16(3)10-17(4)14-27/h11,15-17H,5-10,12-14H2,1-4H3,(H2,22,23,24,25,28)/t16-,17+
InChIKeyWLIPIAGZDQYICQ-CALCHBBNSA-N
MW404.63 g/mol
LogP3.89
Rot. Bonds5

About 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea

1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea (PubChem CID 100775733) has the molecular formula C21H36N6S and a molecular weight of 404.63 g/mol. Its IUPAC name is 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
PubChem CID100775733
Molecular FormulaC21H36N6S
Molecular Weight404.63 g/mol
Exact Mass404.27
IUPAC Name1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C21H36N6S/c1-15(2)12-22-21(28)25-20-23-18(26-8-6-5-7-9-26)11-19(24-20)27-13-16(3)10-17(4)14-27/h11,15-17H,5-10,12-14H2,1-4H3,(H2,22,23,24,25,28)/t16-,17+
InChIKeyWLIPIAGZDQYICQ-CALCHBBNSA-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,5S)-3,5-dimethylpiperidin-1-yl]-6-morpholin-4-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775794
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 100773967
1-[4-(3,5-dimethylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 133260721
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774627
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774565
1-[4,6-bis(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3-(2-methylpropyl)thiourea
CID 100775821
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
CID 100773271
1-[4-(azepan-1-yl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-benzylthiourea
CID 100780879
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea (CID 100775733) is 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1.
What is the InChIKey of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is WLIPIAGZDQYICQ-CALCHBBNSA-N. The full InChI is InChI=1S/C21H36N6S/c1-15(2)12-22-21(28)25-20-23-18(26-8-6-5-7-9-26)11-19(24-20)27-13-16(3)10-17(4)14-27/h11,15-17H,5-10,12-14H2,1-4H3,(H2,22,23,24,25,28)/t16-,17+.
What are the key properties of 1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea?
1-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-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-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 100775733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).