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

C18H30N6S — CID 100773271

IUPAC1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C18H30N6S/c1-13-9-14(2)12-24(11-13)16-10-15(23-7-5-4-6-8-23)20-17(21-16)22-18(25)19-3/h10,13-14H,4-9,11-12H2,1-3H3,(H2,19,20,21,22,25)/t13-,14+
InChIKeySQYTXOXTOMCNAO-OKILXGFUSA-N
MW362.55 g/mol
LogP2.87
Rot. Bonds3

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

1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea (PubChem CID 100773271) has the molecular formula C18H30N6S and a molecular weight of 362.55 g/mol. Its IUPAC name is 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
PubChem CID100773271
Molecular FormulaC18H30N6S
Molecular Weight362.55 g/mol
Exact Mass362.23
IUPAC Name1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1
InChIInChI=1S/C18H30N6S/c1-13-9-14(2)12-24(11-13)16-10-15(23-7-5-4-6-8-23)20-17(21-16)22-18(25)19-3/h10,13-14H,4-9,11-12H2,1-3H3,(H2,19,20,21,22,25)/t13-,14+
InChIKeySQYTXOXTOMCNAO-OKILXGFUSA-N
XLogP2.87
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea with MolForge

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Related Compounds

1-methyl-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
CID 125048674
1-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-ethylthiourea
CID 100773967
1-cyclohexyl-3-[4-(3,5-dimethylpiperidin-1-yl)-6-piperidin-1-ylpyrimidin-2-yl]thiourea
CID 133180086
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-[4,6-bis(3-methylpiperidin-1-yl)pyrimidin-2-yl]-3-methylthiourea
CID 133260698
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-pyrrolidin-1-ylpyrimidin-2-yl]-3-propylthiourea
CID 100774565
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea?
The IUPAC name of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea (CID 100773271) is 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea.
What is the SMILES notation for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea?
The canonical SMILES for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea is CNC(=S)Nc1nc(N2CCCCC2)cc(N2C[C@H](C)C[C@H](C)C2)n1.
What is the InChIKey of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea?
The InChIKey is SQYTXOXTOMCNAO-OKILXGFUSA-N. The full InChI is InChI=1S/C18H30N6S/c1-13-9-14(2)12-24(11-13)16-10-15(23-7-5-4-6-8-23)20-17(21-16)22-18(25)19-3/h10,13-14H,4-9,11-12H2,1-3H3,(H2,19,20,21,22,25)/t13-,14+.
What are the key properties of 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea?
1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea has a molecular weight of 362.55 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-piperidin-1-ylpyrimidin-2-yl]-3-methylthiourea is sourced from PubChem (CID 100773271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).