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

C19H32N6S — CID 100773967

IUPAC1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1
InChIInChI=1S/C19H32N6S/c1-4-20-19(26)23-18-21-16(24-8-6-5-7-9-24)11-17(22-18)25-12-14(2)10-15(3)13-25/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,26)/t14-,15-/m1/s1
InChIKeyIAHIZZXSYFIMIF-HUUCEWRRSA-N
MW376.57 g/mol
LogP3.26
Rot. Bonds4

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

1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea (PubChem CID 100773967) has the molecular formula C19H32N6S and a molecular weight of 376.57 g/mol. Its IUPAC name is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
PubChem CID100773967
Molecular FormulaC19H32N6S
Molecular Weight376.57 g/mol
Exact Mass376.24
IUPAC Name1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
SMILESCCNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1
InChIInChI=1S/C19H32N6S/c1-4-20-19(26)23-18-21-16(24-8-6-5-7-9-24)11-17(22-18)25-12-14(2)10-15(3)13-25/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,26)/t14-,15-/m1/s1
InChIKeyIAHIZZXSYFIMIF-HUUCEWRRSA-N
XLogP3.26
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 53.26
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-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-(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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
CID 100773271
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 100773876
1-[4-(azepan-1-yl)-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-(2-methoxyethyl)thiourea
CID 100776932
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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]pyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782830
1-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
CID 133197317
1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-[(4-methylphenyl)methyl]thiourea
CID 100782694

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea?
The IUPAC name of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea (CID 100773967) is 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea.
What is the SMILES notation for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea?
The canonical SMILES for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea is CCNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@@H](C)C2)n1.
What is the InChIKey of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea?
The InChIKey is IAHIZZXSYFIMIF-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H32N6S/c1-4-20-19(26)23-18-21-16(24-8-6-5-7-9-24)11-17(22-18)25-12-14(2)10-15(3)13-25/h11,14-15H,4-10,12-13H2,1-3H3,(H2,20,21,22,23,26)/t14-,15-/m1/s1.
What are the key properties of 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea?
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea has a molecular weight of 376.57 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea is sourced from PubChem (CID 100773967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).